ChemSpider 2D Image | 1-(4-Biphenylyl)-3-[bis(2-chloroethyl)amino]-1-propanone | C19H21Cl2NO

1-(4-Biphenylyl)-3-[bis(2-chloroethyl)amino]-1-propanone

  • Molecular FormulaC19H21Cl2NO
  • Average mass350.282 Da
  • Monoisotopic mass349.100006 Da
  • ChemSpider ID112494

More details:

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

1-(1,1'-Biphenyl)-4-yl-3-(bis(2-chloroethyl)amino)-1-propanone
1-(4-Biphenylyl)-3-[bis(2-chlorethyl)amino]-1-propanon [German] [ACD/IUPAC Name]
1-(4-Biphenylyl)-3-[bis(2-chloroethyl)amino]-1-propanone [ACD/IUPAC Name]
1-(4-Biphénylyl)-3-[bis(2-chloroéthyl)amino]-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-(1,1'-biphenyl)-4-yl-3-(bis(2-chloroethyl)amino)-
1-Propanone, 1-[1,1'-biphenyl]-4-yl-3-[bis(2-chloroethyl)amino]- [ACD/Index Name]
1-{[1,1'-BIPHENYL]-4-YL}-3-[BIS(2-CHLOROETHYL)AMINO]PROPAN-1-ONE
142058-12-6 [RN]
4-(3'-Di(2-chloroethyl)aminopropionyl)biphenyl
Toxin 5

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

Density: 1.2±0.1 g/cm3
Boiling Point: 439.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 219.6±25.9 °C
Index of Refraction: 1.566
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 697.66
ACD/KOC (pH 5.5): 3238.65
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1187.10
ACD/KOC (pH 7.4): 5510.71
Polar Surface Area: 20 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 298.8±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-009  (Modified Grain method)
    Subcooled liquid VP: 2.46E-007 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):  7.056
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0854 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-010  atm-m3/mole
   Group Method:   2.94E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.285E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -8.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2877
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8234  (months      )
   Biowin4 (Primary Survey Model) :   2.8358  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0756
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1447
 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):  3.28E-005 Pa (2.46E-007 mm Hg)
  Log Koa (Koawin est  ): 12.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0915 
       Octanol/air (Koa) model:  2.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.768 
       Mackay model           :  0.88 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.3402 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.824 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.55E+004
      Log Koc:  4.980 

 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 = 2.021 (BCF = 105)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.727E+009  hours   (1.553E+008 days)
    Half-Life from Model Lake : 4.066E+010  hours   (1.694E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       6.76e-006       5.31         1000       
   Water     7.36            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  9.81            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

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