ChemSpider 2D Image | N-Benzyl-2-chloroethanamine | C9H12ClN

N-Benzyl-2-chloroethanamine

  • Molecular FormulaC9H12ClN
  • Average mass169.651 Da
  • Monoisotopic mass169.065826 Da
  • ChemSpider ID21293

More details:






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

Benzenemethanamine, N-(2-chloroethyl)- [ACD/Index Name]
N-Benzyl-2-chlorethanamin [German] [ACD/IUPAC Name]
N-Benzyl-2-chloroethanamine [ACD/IUPAC Name]
N-Benzyl-2-chloroéthanamine [French] [ACD/IUPAC Name]
(2-chloroethyl)benzylamine
[42074-16-8] [RN]
42074-16-8 [RN]
6288-63-7 [RN]
62924-61-2 [RN]
AC1L2KXH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC11462 [DBID]
NSC238116 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 245.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 102.1±22.6 °C
Index of Refraction: 1.527
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.77
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 10.72
ACD/KOC (pH 7.4): 135.27
Polar Surface Area: 12 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 159.0±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.016  (Modified Grain method)
    Subcooled liquid VP: 0.0184 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):  7097
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3140.2 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 :   6.28E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.033E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -4.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8373
   Biowin2 (Non-Linear Model)     :   0.8397
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6975  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3260
   Biowin6 (MITI Non-Linear Model):   0.1234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7844
 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):  2.45 Pa (0.0184 mm Hg)
  Log Koa (Koawin est  ): 6.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-006 
       Octanol/air (Koa) model:  1.82E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.42E-005 
       Mackay model           :  9.78E-005 
       Octanol/air (Koa) model:  0.000146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0949 E-12 cm3/molecule-sec
      Half-Life =     0.626 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1834
      Log Koc:  3.263 

 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 = 1.056 (BCF = 11.37)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1216  hours   (50.65 days)
    Half-Life from Model Lake : 1.337E+004  hours   (557.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.50  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.624           15           1000       
   Water     25.4            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 922 hr




                    

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