ChemSpider 2D Image | (~2~H_5_)Aniline | C6H2D5N

(2H5)Aniline

  • Molecular FormulaC6H2D5N
  • Average mass98.157 Da
  • Monoisotopic mass98.089233 Da
  • ChemSpider ID109826

  • Non-standard isotope - Non-standard isotope

More details:

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

(2H5)Anilin [German] [ACD/IUPAC Name]
(2H5)Aniline [ACD/IUPAC Name]
(2H5)Aniline [French] [ACD/IUPAC Name]
4165-61-1 [RN]
Aniline-2,3,4,5,6-d5
Benzen-d5-amine [ACD/Index Name]
(2,3,4,5,6-2H5)Aniline
Aminobenzene-2,3,4,5,6-d5
Aniline-2'3'4'5'6-d5
Aniline-d5
More...

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

2208322 [DBID]
175692_ALDRICH [DBID]
442454_SUPELCO [DBID]
MFCD00007629 [DBID] [MDL number]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 184.4±0.0 °C at 760 mmHg
    Vapour Pressure: 0.7±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 42.4±0.0 kJ/mol
    Flash Point: 70.0±0.0 °C
    Index of Refraction: 1.579
    Molar Refractivity: 30.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.94
    ACD/LogD (pH 5.5): 1.12
    ACD/BCF (pH 5.5): 4.06
    ACD/KOC (pH 5.5): 91.71
    ACD/LogD (pH 7.4): 1.17
    ACD/BCF (pH 7.4): 4.58
    ACD/KOC (pH 7.4): 103.36
    Polar Surface Area: 26 Å2
    Polarizability: 12.1±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 91.7±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) =  1.08
    Log Kow (Exper. database match) =  0.90
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.791  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -6 deg C
    BP  (exp database):  184.1 deg C
    VP  (exp database):  4.90E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.082e+004
       log Kow used: 0.90 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.6e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18790 mg/L
    Wat Sol (Exper. database match) =  36000.00
       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 :   1.90E-006  atm-m3/mole
   Group Method:   2.18E-006  atm-m3/mole
   Exper Database: 2.02E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.656E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (exp database)
  Log Kaw used:  -4.083  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5975
   Biowin2 (Non-Linear Model)     :   0.8290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8804  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6099  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3185
   Biowin6 (MITI Non-Linear Model):   0.3125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2993
 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):  65.3 Pa (0.49 mm Hg)
  Log Koa (Koawin est  ): 4.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59E-008 
       Octanol/air (Koa) model:  2.36E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.66E-006 
       Mackay model           :  3.67E-006 
       Octanol/air (Koa) model:  1.89E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.6465 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.67E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.78
      Log Koc:  1.651 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.90 (expkow database)

 Volatilization from Water:
    Henry LC:  2.02E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      280.7  hours   (11.7 days)
    Half-Life from Model Lake :       3143  hours   (131 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.336           2.29         1000       
   Water     45              360          1000       
   Soil      54.6            720          1000       
   Sediment  0.0886          3.24e+003    0          
     Persistence Time: 346 hr

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