ChemSpider 2D Image | N,N-Dimethyl(2,4,6-~2~H_3_)aniline | C8H8D3N

N,N-Dimethyl(2,4,6-2H3)aniline

  • Molecular FormulaC8H8D3N
  • Average mass124.198 Da
  • Monoisotopic mass124.107979 Da
  • ChemSpider ID8662253

  • Non-standard isotope - Non-standard isotope

More details:

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

7217-47-2 [RN]
Benzen-2,4,6-d3-amine, N,N-dimethyl- [ACD/Index Name]
Benzen-2,4,6-d3-amine, N,N-dimethyl-
N,N-Dimethyl(2,4,6-2H3)anilin [German] [ACD/IUPAC Name]
N,N-Dimethyl(2,4,6-2H3)aniline [ACD/IUPAC Name]
N,N-Diméthyl(2,4,6-2H3)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: 193.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 62.8±0.0 °C
Index of Refraction: 1.550
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 27.76
ACD/KOC (pH 5.5): 341.64
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.57
ACD/KOC (pH 7.4): 474.68
Polar Surface Area: 3 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 127.4±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) =  2.17
    Log Kow (Exper. database match) =  2.31
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  2.5 deg C
    BP  (exp database):  193.45 deg C
    VP  (exp database):  7.00E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1058
       log Kow used: 2.31 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1450 mg/L (25 deg C)
        Exper. Ref:  HUYSKENS,P ET AL. (1975)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5568.4 mg/L
    Wat Sol (Exper. database match) =  1450.00
       Exper. Ref:  HUYSKENS,P ET AL. (1975)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.57E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 5.68E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.535E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (exp database)
  Log Kaw used:  -2.634  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6127
   Biowin2 (Non-Linear Model)     :   0.7035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6986  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3087
   Biowin6 (MITI Non-Linear Model):   0.2363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6569
 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):  93.3 Pa (0.7 mm Hg)
  Log Koa (Koawin est  ): 4.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-008 
       Octanol/air (Koa) model:  2.16E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.16E-006 
       Mackay model           :  2.57E-006 
       Octanol/air (Koa) model:  1.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.5296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.87E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.08
      Log Koc:  1.887 

 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 = 1.079 (BCF = 11.99)
       log Kow used: 2.31 (expkow database)

 Volatilization from Water:
    Henry LC:  5.68E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      12.47  hours
    Half-Life from Model Lake :      228.3  hours   (9.514 days)

 Removal In Wastewater Treatment:
    Total removal:               5.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.50  percent
    Total to Air:                2.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.155           1.64         1000       
   Water     24.3            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 719 hr

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