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ChemSpider 2D Image | N-Benzyl-3-chloro-2-phenyl-1-propanamine | C16H18ClN

N-Benzyl-3-chloro-2-phenyl-1-propanamine

  • Molecular FormulaC16H18ClN
  • Average mass259.774 Da
  • Monoisotopic mass259.112762 Da
  • ChemSpider ID207650

More details:

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

Benzeneethanamine, β-(chloromethyl)-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-3-chlor-2-phenyl-1-propanamin [German] [ACD/IUPAC Name]
N-Benzyl-3-chloro-2-phenyl-1-propanamine [ACD/IUPAC Name]
N-Benzyl-3-chloro-2-phényl-1-propanamine [French] [ACD/IUPAC Name]
6309-91-7 [RN]
n-benzyl-3-chloro-2-phenylpropan-1-amine
N-BENZYL-3-CHLORO-2-PHENYL-PROPAN-1-AMINE

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

NSC41649 [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: 381.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 184.3±24.6 °C
Index of Refraction: 1.572
Molar Refractivity: 78.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 1.13
ACD/KOC (pH 5.5): 6.01
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 40.92
ACD/KOC (pH 7.4): 216.82
Polar Surface Area: 12 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 236.9±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-005  (Modified Grain method)
    Subcooled liquid VP: 6.53E-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):  36.72
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5942 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 :   6.73E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.402E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -5.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9772
   Biowin2 (Non-Linear Model)     :   0.9400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4455  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3569  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0892
   Biowin6 (MITI Non-Linear Model):   0.0241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4441
 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):  0.00871 Pa (6.53E-005 mm Hg)
  Log Koa (Koawin est  ): 9.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000345 
       Octanol/air (Koa) model:  0.00229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0268 
       Octanol/air (Koa) model:  0.155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.1368 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.378 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.278E+005
      Log Koc:  5.106 

 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 = 2.692 (BCF = 492.5)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.402E+004  hours   (584.3 days)
    Half-Life from Model Lake : 1.531E+005  hours   (6380 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.0881          2.76         1000       
   Water     14.6            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  8.94            8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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