chlorobutanol C4H7Cl3O structure – Flashcards

Flashcard maker : Alexandra Robertson

C4H7Cl3O structure
Molecular Formula C4H7Cl3O
Average mass 177.457 Da
Density 1.4±0.1 g/cm3
Boiling Point 167.0±0.0 °C at 760 mmHg
Flash Point 61.8±25.9 °C
Molar Refractivity 36.6±0.3 cm3
Polarizability 14.5±0.5 10-24cm3
Surface Tension 38.0±3.0 dyne/cm
Molar Volume 126.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      78 °C TCI T0386
      98-100 °C Alfa Aesar
      97 °C Jean-Claude Bradley Open Melting Point Dataset 26513
      98-100 °C Alfa Aesar A10181
    • Experimental Boiling Point:

      167 °C Alfa Aesar
      167 °C Oxford University Chemical Safety Data (No longer updated) More details
      167 °C Alfa Aesar A10181
    • Experimental Flash Point:

      100 °C Alfa Aesar
      100 °F (37.7778 °C)
      Alfa Aesar A10181
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      78 °C TCI
      78 °C TCI T0386
  • Miscellaneous
    • Stability:

      Stable. Generates toxic fumes on combustion. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22 Alfa Aesar A10181
      36 Alfa Aesar A10181
      36-60 Alfa Aesar A10181
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A10181
      GHS07 Biosynth W-105484
      H302 Alfa Aesar A10181
      H302; H315; H319; H335 Biosynth W-105484
      P261; P305+P351+P338 Biosynth W-105484
      P264-P270-P301+P312-P330-P501a Alfa Aesar A10181
      Treat as potentially harmful. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A10181
      Warning Biosynth W-105484
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A10181
    • Target Organs:

      Antibiotic TargetMol T0901
    • Bio Activity:

      Microbiology & Virology TargetMol T0901
      Others TargetMol T0901
  • Gas Chromatography
    • Retention Index (Kovats):

      898 (estimated with error: 89) NIST Spectra mainlib_187793, replib_228463, replib_70371, replib_250247
    • Retention Index (Normal Alkane):

      976 (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: 57158; 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
      949 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 57158; 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
      1638 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 57158; 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

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

Density: 1.4±0.1 g/cm3
Boiling Point: 167.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.6 mmHg at 25°C
Enthalpy of Vaporization: 47.0±6.0 kJ/mol
Flash Point: 61.8±25.9 °C
Index of Refraction: 1.491
Molar Refractivity: 36.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.45
ACD/KOC (pH 5.5): 332.99
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.45
ACD/KOC (pH 7.4): 332.98
Polar Surface Area: 20 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 126.3±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) = 2.09
 Log Kow (Exper. database match) = 2.03
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 158.58 (Adapted Stein & Brown method)
 Melting Pt (deg C): -1.98 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0918 (Modified Grain method)
 MP (exp database): 97 deg C
 BP (exp database): 167 deg C
 Subcooled liquid VP: 0.459 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3385
 log Kow used: 2.03 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 8000 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9256 mg/L
 Wat Sol (Exper. database match) = 8000.00
 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 : 2.75E-007 atm-m3/mole
 Group Method: 3.97E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.332E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.03 (exp database)
 Log Kaw used: -4.949 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.979
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0390
 Biowin2 (Non-Linear Model) : 0.0002
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8632 (months )
 Biowin4 (Primary Survey Model) : 2.9830 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3235
 Biowin6 (MITI Non-Linear Model): 0.0247
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0355
 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): 61.2 Pa (0.459 mm Hg)
 Log Koa (Koawin est ): 6.979
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.9E-008 
 Octanol/air (Koa) model: 2.34E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.77E-006 
 Mackay model : 3.92E-006 
 Octanol/air (Koa) model: 0.000187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.1736 E-12 cm3/molecule-sec
 Half-Life = 9.114 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 109.366 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.85E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.797
 Log Koc: 0.832 

 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 = 0.863 (BCF = 7.296)
 log Kow used: 2.03 (expkow database)

 Volatilization from Water:
 Henry LC: 3.97E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1966 hours (81.91 days)
 Half-Life from Model Lake : 2.156E+004 hours (898.3 days)

 Removal In Wastewater Treatment:
 Total removal: 2.30 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.18 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.35 219 1000 
 Water 26.7 1.44e+003 1000 
 Soil 71.9 2.88e+003 1000 
 Sediment 0.109 1.3e+004 0 
 Persistence Time: 1.34e+003 hr




 

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