ChemSpider 2D Image | Dibenamine | C16H18ClN

Dibenamine

  • Molecular FormulaC16H18ClN
  • Average mass259.774 Da
  • Monoisotopic mass259.112762 Da
  • ChemSpider ID5615

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

2-chloro-N,N-bis(phenylmethyl)ethanamine
51-50-3 [RN]
Benzenemethanamine, N-(2-chloroethyl)-N-(phenylmethyl)- [ACD/Index Name]
Dibenamine
N-(2-Chloroethyl)dibenzylamine
N,N-Dibenzyl-2-chlorethanamin [German] [ACD/IUPAC Name]
N,N-Dibenzyl-2-chloroethanamine [ACD/IUPAC Name]
N,N-Dibenzyl-2-chloroéthanamine [French] [ACD/IUPAC Name]
2-(Dibenzylamino)ethyl chloride
2-Chloroethyldibenzylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

43EXU2S56H [DBID]
AA-516/31407024 [DBID]
BRN 2213696 [DBID]
HSDB 2086 [DBID]
MFCD00012518 [DBID]
NSC11491 [DBID]
SKF 199 [DBID]
UNII:43EXU2S56H [DBID]
UNII-43EXU2S56H [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 320.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 147.3±22.3 °C
Index of Refraction: 1.580
Molar Refractivity: 78.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 99.40
ACD/KOC (pH 5.5): 473.84
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 968.51
ACD/KOC (pH 7.4): 4616.81
Polar Surface Area: 3 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 234.6±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-005  (Modified Grain method)
    Subcooled liquid VP: 7.88E-005 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):  55.11
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6797 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.249E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -5.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5634
   Biowin2 (Non-Linear Model)     :   0.2391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2411  (months      )
   Biowin4 (Primary Survey Model) :   3.0941  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0748
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7341
 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):  0.0105 Pa (7.88E-005 mm Hg)
  Log Koa (Koawin est  ): 9.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000286 
       Octanol/air (Koa) model:  0.000857 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0102 
       Mackay model           :  0.0223 
       Octanol/air (Koa) model:  0.0642 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.6261 E-12 cm3/molecule-sec
      Half-Life =     0.349 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.191 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.402E+004
      Log Koc:  4.973 

 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 = 2.533 (BCF = 341.6)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8503  hours   (354.3 days)
    Half-Life from Model Lake :  9.29E+004  hours   (3871 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.146           8.38         1000       
   Water     11.5            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  5.61            1.3e+004     0          
     Persistence Time: 1.96e+003 hr




                    

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