ChemSpider 2D Image | Diethyl acetamido(2-{4-[bis(2-chloroethyl)amino]phenyl}ethyl)malonate | C21H30Cl2N2O5

Diethyl acetamido(2-{4-[bis(2-chloroethyl)amino]phenyl}ethyl)malonate

  • Molecular FormulaC21H30Cl2N2O5
  • Average mass461.379 Da
  • Monoisotopic mass460.153168 Da
  • ChemSpider ID282396

More details:

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

Acétamido(2-{4-[bis(2-chloroéthyl)amino]phényl}éthyl)malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl acetamido(2-{4-[bis(2-chloroethyl)amino]phenyl}ethyl)malonate [ACD/IUPAC Name]
Diethyl-acetamido(2-{4-[bis(2-chlorethyl)amino]phenyl}ethyl)malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-(acetylamino)-2-[2-[4-[bis(2-chloroethyl)amino]phenyl]ethyl]-, diethyl ester [ACD/Index Name]
Propanedioic acid, (acetylamino)[2-[4-[bis(2-chloroethyl)amino]phenyl]ethyl]-, diethyl ester

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

NSC260460 [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: 614.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 325.5±31.5 °C
Index of Refraction: 1.537
Molar Refractivity: 117.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 192.29
ACD/KOC (pH 5.5): 1464.81
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 209.43
ACD/KOC (pH 7.4): 1595.41
Polar Surface Area: 85 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 377.5±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-012  (Modified Grain method)
    Subcooled liquid VP: 1.14E-009 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):  0.3872
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.937E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -13.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5291
   Biowin2 (Non-Linear Model)     :   0.5579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5176  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1342  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4629
   Biowin6 (MITI Non-Linear Model):   0.0351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3868
 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):  1.52E-007 Pa (1.14E-009 mm Hg)
  Log Koa (Koawin est  ): 17.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.7 
       Octanol/air (Koa) model:  3.2E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.1644 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4662
      Log Koc:  3.669 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.169E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.880  years  
  Kb Half-Life at pH 7:      18.796  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.468 (BCF = 293.6)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.197E+011  hours   (2.165E+010 days)
    Half-Life from Model Lake : 5.669E+012  hours   (2.362E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       4.98e-006       1.3          1000       
   Water     3.94            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.26            3.89e+004    0          
     Persistence Time: 8.2e+003 hr

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