1,3-Dichloro-2-propanol C3H6Cl2O structure – Flashcards

Flashcard maker : Carmen Dawson

C3H6Cl2O structure
Molecular Formula C3H6Cl2O
Average mass 128.985 Da
Density 1.3±0.1 g/cm3
Boiling Point 174.3±0.0 °C at 760 mmHg
Flash Point 85.6±0.0 °C
Molar Refractivity 27.1±0.3 cm3
Polarizability 10.8±0.5 10-24cm3
Surface Tension 36.4±3.0 dyne/cm
Molar Volume 98.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -4 °C Alfa Aesar
      -4 °C Jean-Claude Bradley Open Melting Point Dataset 586, 26836
      -4 °C Alfa Aesar A16003
      -4 °C SynQuest 55954, 2102-5-13
      -4 °C Biosynth J-503895
      -4 °C LabNetwork LN00189337
    • Experimental Boiling Point:

      174-176 °C Alfa Aesar
      174-176 °C Alfa Aesar A16003
      174-176 °C SynQuest 55954, 2102-5-13
      174.3 °C Biosynth J-503895
      174 °C LabNetwork LN00189337
    • Experimental Flash Point:

      85 °C Alfa Aesar
      85 °C Alfa Aesar
      85 °F (29.4444 °C)
      Alfa Aesar A16003
      86 °C SynQuest 55954, 2102-5-13
      74 °C LabNetwork LN00189337
    • Experimental Gravity:

      20 g/mL Merck Millipore 1447
      20 g/l Merck Millipore 1447, 803030
      20 g/mL SynQuest 2102-5-13
      1.366 g/mL Alfa Aesar A16003
      1.35 g/mL SynQuest 2102-5-13
      85.6 g/mL Biosynth J-503895
    • Experimental Refraction Index:

      1.483 Alfa Aesar A16003
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-29897]
    • Safety:

      20/21/22 Novochemy
      [NC-29897]
      20/21/36/37/39 Novochemy
      [NC-29897]
      45-21-25 Alfa Aesar A16003
      53-45 Alfa Aesar A16003
      6.1 Alfa Aesar A16003
      Danger Alfa Aesar A16003
      DANGER: POISON, cancer risk, irritates skin, eyes, lungs Alfa Aesar A16003
      DANGER: POISON, teratogen, mutagen, GI/liver/kidney damage Alfa Aesar A16003
      GHS07; GHS09 Novochemy
      [NC-29897]
      H301-H311-H350 Alfa Aesar A16003
      H304; H403 Novochemy
      [NC-29897]
      IRRITANT Matrix Scientific 089891
      P280-P281-P301+P310-P361-P405-P501a Alfa Aesar A16003
      P332+P313; P305+P351+P338 Novochemy
      [NC-29897]
      R22 Novochemy
      [NC-29897]
      Toxic/Harmful/Carcinogenic/Store under Argon SynQuest 2102-5-13, 55954
      Warning Novochemy
      [NC-29897]
  • Gas Chromatography
    • Retention Index (Kovats):

      932 (estimated with error: 89) NIST Spectra mainlib_291412, replib_20708, replib_56518, replib_228220
    • Retention Index (Normal Alkane):

      864.3 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 96231; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      873 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 96231; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      863 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 3 min at 5 C; 5 – 50 C at 3 deg/min; 50 – 220 C at 5 deg/min; CAS no: 96231; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Brancaleoni, E.; Cecinato, A.; Sparapani, R.; Frattoni, M., Identification and determination of biogenic and anthropogenic volatile organic compounds in forest areas of Northern and Southern Europe and a remote site of the Himalaya region by high-resolution gas chromatography-mass spectrometry, J. Chromatogr., 643, 1993, 55-69., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 96231; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R., Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas, Eur Commission EUR, , 1994, 549-568.) NIST Spectra nist ri
      885 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 96231; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      1765 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 96231; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
    • Retention Index (Linear):

      852.9 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 96231; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 174.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.8±6.0 kJ/mol
Flash Point: 85.6±0.0 °C
Index of Refraction: 1.462
Molar Refractivity: 27.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.86
ACD/KOC (pH 5.5): 54.30
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.86
ACD/KOC (pH 7.4): 54.30
Polar Surface Area: 20 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 98.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 189.20 (Adapted Stein & Brown method)
 Melting Pt (deg C): -23.56 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.306 (Mean VP of Antoine & Grain methods)
 MP (exp database): -4 deg C
 BP (exp database): 176 deg C
 VP (exp database): 8.01E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.422e+004
 log Kow used: 0.78 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 9.9e+004 mg/L (19 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 60820 mg/L
 Wat Sol (Exper. database match) = 99000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.89E-007 atm-m3/mole
 Group Method: 5.23E-009 atm-m3/mole
 Exper Database: 1.29E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.087E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.78 (KowWin est)
 Log Kaw used: -4.278 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.058
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6221
 Biowin2 (Non-Linear Model) : 0.1961
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7277 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5899 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5399
 Biowin6 (MITI Non-Linear Model): 0.3290
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8257
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 107 Pa (0.801 mm Hg)
 Log Koa (Koawin est ): 5.058
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.81E-008 
 Octanol/air (Koa) model: 2.81E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.01E-006 
 Mackay model : 2.25E-006 
 Octanol/air (Koa) model: 2.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.8931 E-12 cm3/molecule-sec
 Half-Life = 5.650 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 67.800 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.63E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.957
 Log Koc: 0.597 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.78 (estimated)

 Volatilization from Water:
 Henry LC: 1.29E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 516.6 hours (21.53 days)
 Half-Life from Model Lake : 5731 hours (238.8 days)

 Removal In Wastewater Treatment:
 Total removal: 1.94 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.78 percent
 Total to Air: 0.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.37 136 1000 
 Water 49 900 1000 
 Soil 47.5 1.8e+003 1000 
 Sediment 0.0997 8.1e+003 0 
 Persistence Time: 641 hr




 

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