ChemSpider 2D Image | (2S)-N-Benzyl-N-(2-chloroethyl)-1-phenoxy-2-propanamine | C18H22ClNO

(2S)-N-Benzyl-N-(2-chloroethyl)-1-phenoxy-2-propanamine

  • Molecular FormulaC18H22ClNO
  • Average mass303.826 Da
  • Monoisotopic mass303.138977 Da
  • ChemSpider ID5036041

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-N-Benzyl-N-(2-chlorethyl)-1-phenoxy-2-propanamin [German] [ACD/IUPAC Name]
(2S)-N-Benzyl-N-(2-chloroethyl)-1-phenoxy-2-propanamine [ACD/IUPAC Name]
(2S)-N-Benzyl-N-(2-chloroéthyl)-1-phénoxy-2-propanamine [French] [ACD/IUPAC Name]
Benzenemethanamine, N-(2-chloroethyl)-N-[(1S)-1-methyl-2-phenoxyethyl]- [ACD/Index Name]
200-446-8 [EINECS]
59-96-1 [RN]
63-92-3 [RN]
BENZYL(2-CHLOROETHYL)[(2S)-1-PHENOXYPROPAN-2-YL]AMINE
phenoxybenzamine [INN] [Wiki]
Phenoxybenzamine Hydrochloride [USP]
More...

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

Lopac-B-019 [DBID]
NCGC00015121-01 [DBID]
NCGC00016286-01 [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: 381.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 184.5±23.7 °C
Index of Refraction: 1.560
Molar Refractivity: 89.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 78.16
ACD/KOC (pH 5.5): 380.59
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 878.96
ACD/KOC (pH 7.4): 4279.93
Polar Surface Area: 12 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 275.7±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-005  (Modified Grain method)
    MP  (exp database):  39 deg C
    Subcooled liquid VP: 1.65E-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):  12.91
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4809 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 :   1.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.809E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -6.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6743
   Biowin2 (Non-Linear Model)     :   0.6142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0857  (months      )
   Biowin4 (Primary Survey Model) :   3.1077  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0442
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7681
 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):  0.0022 Pa (1.65E-005 mm Hg)
  Log Koa (Koawin est  ): 11.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.0249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0469 
       Mackay model           :  0.0984 
       Octanol/air (Koa) model:  0.666 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.9210 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.178 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0727 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.203E+005
      Log Koc:  5.080 

 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 = 2.874 (BCF = 748.2)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.72E+004  hours   (4050 days)
    Half-Life from Model Lake :  1.06E+006  hours   (4.419E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.0253          2.36         1000       
   Water     9.03            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  12.3            1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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