ChemSpider 2D Image | 2-Benzylaniline | C13H13N

2-Benzylaniline

  • Molecular FormulaC13H13N
  • Average mass183.249 Da
  • Monoisotopic mass183.104797 Da
  • ChemSpider ID106974

More details:

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

2-(Phenylmethyl)benzenamine
248-806-3 [EINECS]
28059-64-5 [RN]
2-Benzylanilin [German] [ACD/IUPAC Name]
2-Benzylaniline [ACD/IUPAC Name]
2-Benzylaniline [French] [ACD/IUPAC Name]
Benzenamine, 2-(phenylmethyl)- [ACD/Index Name]
ZR B1R [WLN]
[28059-64-5] [RN]
119805 [PubChem CID]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2803264 [Beilstein] [DBID]
235350_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00007750 [DBID] [MDL number]
ZINC02567972 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 311.7±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 55.3±3.0 kJ/mol
    Flash Point: 159.7±14.6 °C
    Index of Refraction: 1.616
    Molar Refractivity: 59.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 98.47
    ACD/KOC (pH 5.5): 914.24
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 104.45
    ACD/KOC (pH 7.4): 969.73
    Polar Surface Area: 26 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 171.1±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000122  (Modified Grain method)
    Subcooled liquid VP: 0.000558 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):  119.9
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.505 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-007  atm-m3/mole
   Group Method:   3.88E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.454E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -5.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6093
   Biowin2 (Non-Linear Model)     :   0.7059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6064  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4113  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0275
   Biowin6 (MITI Non-Linear Model):   0.0459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2042
 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):  0.0744 Pa (0.000558 mm Hg)
  Log Koa (Koawin est  ): 8.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03E-005 
       Octanol/air (Koa) model:  4.45E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00145 
       Mackay model           :  0.00322 
       Octanol/air (Koa) model:  0.00354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.9265 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.937 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00233 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3120
      Log Koc:  3.494 

 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 = 1.686 (BCF = 48.51)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.043E+004  hours   (851.2 days)
    Half-Life from Model Lake :  2.23E+005  hours   (9291 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0661          1.87         1000       
   Water     17.7            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.505           8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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