ChemSpider 2D Image | N-[(2-~2~H_1_)Ethyl]aniline | C8H10DN

N-[(2-2H1)Ethyl]aniline

  • Molecular FormulaC8H10DN
  • Average mass122.186 Da
  • Monoisotopic mass122.095428 Da
  • ChemSpider ID9030727

  • Non-standard isotope - Non-standard isotope

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzenamine, N-(ethyl-2-d)- [ACD/Index Name]
N-[(2-2H1)Ethyl]anilin [German] [ACD/IUPAC Name]
N-[(2-2H1)Ethyl]aniline [ACD/IUPAC Name]
N-[(2-2H1)Éthyl]aniline [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 201.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 85.0±0.0 °C
Index of Refraction: 1.559
Molar Refractivity: 40.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 20.24
ACD/KOC (pH 5.5): 271.52
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.49
ACD/KOC (pH 7.4): 382.20
Polar Surface Area: 12 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 125.4±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) =  2.11
    Log Kow (Exper. database match) =  2.16
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.31  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -63.5 deg C
    BP  (exp database):  203 deg C
    VP  (exp database):  2.04E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1421
       log Kow used: 2.16 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2410 mg/L (25 deg C)
        Exper. Ref:  KUHNE,R ET AL. (1995)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3388.3 mg/L
    Wat Sol (Exper. database match) =  2410.00
       Exper. Ref:  KUHNE,R ET AL. (1995)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 9.78E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.478E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (exp database)
  Log Kaw used:  -3.398  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5842
   Biowin2 (Non-Linear Model)     :   0.7649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8184  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2848
   Biowin6 (MITI Non-Linear Model):   0.2406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2457
 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):  27.2 Pa (0.204 mm Hg)
  Log Koa (Koawin est  ): 5.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-007 
       Octanol/air (Koa) model:  8.87E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.98E-006 
       Mackay model           :  8.82E-006 
       Octanol/air (Koa) model:  7.1E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5114 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.492 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.4E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.9
      Log Koc:  2.079 

 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 = 0.963 (BCF = 9.188)
       log Kow used: 2.16 (expkow database)

 Volatilization from Water:
    Henry LC:  9.78E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      67.02  hours   (2.793 days)
    Half-Life from Model Lake :      823.5  hours   (34.31 days)

 Removal In Wastewater Treatment:
    Total removal:               2.95  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  percent
    Total to Air:                0.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.579           4.98         1000       
   Water     30              360          1000       
   Soil      69.3            720          1000       
   Sediment  0.128           3.24e+003    0          
     Persistence Time: 415 hr

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