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Search term: RZXMPPFPUUCRFN (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 4-Methyl(2,6-~2~H_2_)aniline | C7H7D2N

4-Methyl(2,6-2H2)aniline

  • Molecular FormulaC7H7D2N
  • Average mass109.165 Da
  • Monoisotopic mass109.086052 Da
  • ChemSpider ID9643878

  • Non-standard isotope - Non-standard isotope

More details:

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

4-Methyl(2,6-2H2)anilin [German] [ACD/IUPAC Name]
4-Methyl(2,6-2H2)aniline [ACD/IUPAC Name]
4-Méthyl(2,6-2H2)aniline [French] [ACD/IUPAC Name]
Benzen-2,6-d2-amine, 4-methyl- [ACD/Index 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: 197.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.4±3.0 kJ/mol
Flash Point: 88.9±0.0 °C
Index of Refraction: 1.568
Molar Refractivity: 35.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 5.72
ACD/KOC (pH 5.5): 111.50
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.65
ACD/KOC (pH 7.4): 149.16
Polar Surface Area: 26 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 108.0±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) =  1.62
    Log Kow (Exper. database match) =  1.39
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00141  (Modified Grain method)
    MP  (exp database):  243-245 deg C
    BP  (exp database):  200.4 deg C
    VP  (exp database):  2.86E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 41 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7225
       log Kow used: 1.39 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6500 mg/L (15 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6449 mg/L
    Wat Sol (Exper. database match) =  6500.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-006  atm-m3/mole
   Group Method:   2.34E-006  atm-m3/mole
   Exper Database: 2.02E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.752E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (exp database)
  Log Kaw used:  -4.083  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5175
   Biowin2 (Non-Linear Model)     :   0.5392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7526  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3100
   Biowin6 (MITI Non-Linear Model):   0.2677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1952
 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):  5.47E+003 Pa (41 mm Hg)
  Log Koa (Koawin est  ): 5.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49E-010 
       Octanol/air (Koa) model:  7.29E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.98E-008 
       Mackay model           :  4.39E-008 
       Octanol/air (Koa) model:  5.84E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.0953 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.19E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.53
      Log Koc:  1.861 

 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 = 0.370 (BCF = 2.346)
       log Kow used: 1.39 (expkow database)

 Volatilization from Water:
    Henry LC:  2.02E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      301.1  hours   (12.55 days)
    Half-Life from Model Lake :       3371  hours   (140.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.265           1.94         1000       
   Water     40.1            360          1000       
   Soil      59.5            720          1000       
   Sediment  0.0905          3.24e+003    0          
     Persistence Time: 368 hr

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