ChemSpider 2D Image | 4-[Bis(2-chloroethyl)amino]benzoic acid | C11H13Cl2NO2

4-[Bis(2-chloroethyl)amino]benzoic acid

  • Molecular FormulaC11H13Cl2NO2
  • Average mass262.132 Da
  • Monoisotopic mass261.032349 Da
  • ChemSpider ID13717

More details:

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

1141-37-3 [RN]
4-[Bis(2-chlorethyl)amino]benzoesäure [German] [ACD/IUPAC Name]
4-[bis-(2-Chloroethyl)amino] benzoic acid
4-[Bis(2-chloroethyl)amino]benzoic acid [ACD/IUPAC Name]
Acide 4-[bis(2-chloroéthyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[bis(2-chloroethyl)amino]- [ACD/Index Name]
4-(Bis(2-chloroethyl)amino)benzoic acid
4-[Bis-(2-chloro-ethyl)-amino]-benzoic acid
4-14-00-01170 [Beilstein]
4-N-bis(2-chloroethyl)aminobenzoic acid
More...

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

BRN 0988858 [DBID]
NSC 26276 [DBID]
NSC26276 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 426.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 211.8±27.3 °C
Index of Refraction: 1.594
Molar Refractivity: 66.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 24.91
ACD/KOC (pH 5.5): 235.25
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.62
Polar Surface Area: 41 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 195.7±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.92E-007  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  19.1
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.061 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.791E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -7.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3716
   Biowin2 (Non-Linear Model)     :   0.0145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1066  (months      )
   Biowin4 (Primary Survey Model) :   2.9881  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4571
   Biowin6 (MITI Non-Linear Model):   0.0747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2803
 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):  0.00207 Pa (1.55E-005 mm Hg)
  Log Koa (Koawin est  ): 11.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00145 
       Octanol/air (Koa) model:  0.0552 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0498 
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  0.815 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.9122 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0769 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.73
      Log Koc:  1.933 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.514E+006  hours   (1.048E+005 days)
    Half-Life from Model Lake : 2.743E+007  hours   (1.143E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.00189         4.15         1000       
   Water     9.21            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.877           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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