ChemSpider 2D Image | 4-{4-[Bis(2-chloroethyl)amino]phenyl}-N-methyl-N-phenylbutanamide | C21H26Cl2N2O

4-{4-[Bis(2-chloroethyl)amino]phenyl}-N-methyl-N-phenylbutanamide

  • Molecular FormulaC21H26Cl2N2O
  • Average mass393.350 Da
  • Monoisotopic mass392.142212 Da
  • ChemSpider ID248968

More details:

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

4-{4-[Bis(2-chlorethyl)amino]phenyl}-N-methyl-N-phenylbutanamid [German] [ACD/IUPAC Name]
4-{4-[Bis(2-chloroethyl)amino]phenyl}-N-methyl-N-phenylbutanamide [ACD/IUPAC Name]
4-{4-[Bis(2-chloroéthyl)amino]phényl}-N-méthyl-N-phénylbutanamide [French] [ACD/IUPAC Name]
Benzenebutanamide, 4-[bis(2-chloroethyl)amino]-N-methyl-N-phenyl- [ACD/Index Name]
4-(4-(Bis(2-chloroethyl)amino)phenyl)-N-methyl-N-phenylbutanamide
53760-52-4 [RN]
Benzenebutanamide, 4-[bis (2-chloroethyl)amino]-N-methyl-N-phenyl-

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

NSC136480 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 533.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.5±30.1 °C
Index of Refraction: 1.599
Molar Refractivity: 112.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 846.99
ACD/KOC (pH 5.5): 4179.99
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 964.07
ACD/KOC (pH 7.4): 4757.81
Polar Surface Area: 24 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 328.5±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-010  (Modified Grain method)
    Subcooled liquid VP: 2.14E-008 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):  0.1033
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055629 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.177E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -8.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5251
   Biowin2 (Non-Linear Model)     :   0.0311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6217  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9328  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0990
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5221
 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):  2.85E-006 Pa (2.14E-008 mm Hg)
  Log Koa (Koawin est  ): 13.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05 
       Octanol/air (Koa) model:  18.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.1422 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.452E+005
      Log Koc:  5.390 

 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 = 2.369 (BCF = 233.9)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.858E+007  hours   (7.741E+005 days)
    Half-Life from Model Lake : 2.027E+008  hours   (8.445E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.00308         1.25         1000       
   Water     2.76            4.32e+003    1000       
   Soil      72.7            8.64e+003    1000       
   Sediment  24.5            3.89e+004    0          
     Persistence Time: 8.54e+003 hr

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