Para-Cresidine C8H11NO structure – Flashcards

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C8H11NO structure
Molecular Formula C8H11NO
Average mass 137.179 Da
Density 1.0±0.1 g/cm3
Boiling Point 235.4±20.0 °C at 760 mmHg
Flash Point 102.1±15.0 °C
Molar Refractivity 42.0±0.3 cm3
Polarizability 16.6±0.5 10-24cm3
Surface Tension 37.9±3.0 dyne/cm
Molar Volume 132.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      52 °C TCI M0115
      56-60 °C Alfa Aesar
      53 °C Jean-Claude Bradley Open Melting Point Dataset 26614
      50-52 °C Oakwood 043367
      51-53 °C LabNetwork LN00127542
    • Experimental Boiling Point:

      235 °C Oakwood 043367
      235 °C (Literature) LabNetwork LN00127542
    • Experimental Flash Point:

      110 °C Oakwood 043367
      230 °C LabNetwork LN00127542
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      52 °C TCI
      52 °C TCI M0115
  • Miscellaneous
    • Appearance:

      Yellow Powder Novochemy
      yellow solid Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/22-36/37/38 Alfa Aesar
      20/21/36/37/39 Novochemy
      26-36/37 Alfa Aesar
      GHS07; GHS09 Novochemy
      H304; H332; H403 Novochemy
      IRRITANT Matrix Scientific 022113
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      R52/53 Novochemy
      Warning Novochemy
  • Gas Chromatography
    • Retention Index (Kovats):

      1294 (estimated with error: 89) NIST Spectra mainlib_71270, replib_229797, replib_291069
    • Retention Index (Normal Alkane):

      1234 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 120718; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 235.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.2±3.0 kJ/mol
Flash Point: 102.1±15.0 °C
Index of Refraction: 1.549
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.22
ACD/KOC (pH 5.5): 151.28
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.39
ACD/KOC (pH 7.4): 172.84
Polar Surface Area: 35 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 132.0±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) = 1.70
 Log Kow (Exper. database match) = 1.74
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 242.48 (Adapted Stein & Brown method)
 Melting Pt (deg C): 45.82 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0316 (Modified Grain method)
 MP (exp database): 53 deg C
 BP (exp database): 235 deg C
 Subcooled liquid VP: 0.0572 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): 2810
 log Kow used: 1.74 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3884.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.24E-007 atm-m3/mole
 Group Method: 1.90E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.030E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.74 (exp database)
 Log Kaw used: -5.295 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.035
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6351
 Biowin2 (Non-Linear Model) : 0.8786
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6281 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5500 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4081
 Biowin6 (MITI Non-Linear Model): 0.3427
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0014
 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): 7.63 Pa (0.0572 mm Hg)
 Log Koa (Koawin est ): 7.035
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.93E-007 
 Octanol/air (Koa) model: 2.66E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.42E-005 
 Mackay model : 3.15E-005 
 Octanol/air (Koa) model: 0.000213 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.9656 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.639 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.28E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 52.7
 Log Koc: 1.722 

 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 = 0.640 (BCF = 4.363)
 log Kow used: 1.74 (expkow database)

 Volatilization from Water:
 Henry LC: 1.9E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 362.1 hours (15.09 days)
 Half-Life from Model Lake : 4049 hours (168.7 days)

 Removal In Wastewater Treatment:
 Total removal: 2.17 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.97 percent
 Total to Air: 0.11 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0938 1.28 1000 
 Water 36.8 900 1000 
 Soil 63 1.8e+003 1000 
 Sediment 0.11 8.1e+003 0 
 Persistence Time: 708 hr


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