ChemSpider 2D Image | P-(BIS(2-CHLOROETHYL)AMINO)PHENETHYL ACETATE | C14H19Cl2NO2

P-(BIS(2-CHLOROETHYL)AMINO)PHENETHYL ACETATE

  • Molecular FormulaC14H19Cl2NO2
  • Average mass304.212 Da
  • Monoisotopic mass303.079285 Da
  • ChemSpider ID171445

More details:






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

2-{4-[Bis(2-chlorethyl)amino]phenyl}ethyl-acetat [German] [ACD/IUPAC Name]
2-{4-[Bis(2-chloroethyl)amino]phenyl}ethyl acetate [ACD/IUPAC Name]
29427-51-8 [RN]
Acétate de 2-{4-[bis(2-chloroéthyl)amino]phényl}éthyle [French] [ACD/IUPAC Name]
Benzeneethanol, 4-[bis(2-chloroethyl)amino]-, acetate (ester) [ACD/Index Name]
P-(BIS(2-CHLOROETHYL)AMINO)PHENETHYL ACETATE
4-(Bis(2-chloroethyl)amino)benzeneethanol acetate (ester)
Benzeneethanol, 4-(bis(2-chloroethyl)amino)-, acetate (ester)
PHEN ESTER
Phenester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GH039FBO6T [DBID]
NSC 116785 [DBID]
UNII:GH039FBO6T [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 414.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 204.2±27.3 °C
Index of Refraction: 1.547
Molar Refractivity: 80.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 137.38
ACD/KOC (pH 5.5): 1155.98
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 147.59
ACD/KOC (pH 7.4): 1241.97
Polar Surface Area: 30 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 252.5±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-006  (Modified Grain method)
    Subcooled liquid VP: 2.69E-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):  2.778
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.013 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 :   6.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.308E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -5.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4035
   Biowin2 (Non-Linear Model)     :   0.0702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9911  (months      )
   Biowin4 (Primary Survey Model) :   3.0800  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2928
   Biowin6 (MITI Non-Linear Model):   0.0321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5494
 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):  0.00359 Pa (2.69E-005 mm Hg)
  Log Koa (Koawin est  ): 9.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000836 
       Octanol/air (Koa) model:  0.0016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0293 
       Mackay model           :  0.0627 
       Octanol/air (Koa) model:  0.113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.7063 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.680 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.046 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1459
      Log Koc:  3.164 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.490E-001  L/mol-sec
  Kb Half-Life at pH 8:      53.837  days   
  Kb Half-Life at pH 7:       1.474  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.565 (BCF = 367)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.564E+004  hours   (651.7 days)
    Half-Life from Model Lake : 1.708E+005  hours   (7115 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.0331          1.36         1000       
   Water     12.3            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  6.6             1.3e+004     0          
     Persistence Time: 1.8e+003 hr




                    

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