ChemSpider 2D Image | AMINOCHLOROAMBUCIL | C14H20Cl2N2O2

AMINOCHLOROAMBUCIL

  • Molecular FormulaC14H20Cl2N2O2
  • Average mass319.227 Da
  • Monoisotopic mass318.090179 Da
  • ChemSpider ID18275

More details:

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

2-Amino-4-{4-[bis(2-chlorethyl)amino]phenyl}butansäure [German] [ACD/IUPAC Name]
2-Amino-4-{4-[bis(2-chloroethyl)amino]phenyl}butanoic acid [ACD/IUPAC Name]
3688-35-5 [RN]
Acide 2-amino-4-{4-[bis(2-chloroéthyl)amino]phényl}butanoïque [French] [ACD/IUPAC Name]
AMINOCHLOROAMBUCIL
Benzenebutanoic acid, α-amino-4-[bis(2-chloroethyl)amino]- [ACD/Index Name]
2-Amino-4-(p-(bis(2-chloroethyl)amino)phenyl)butyric acid
4-14-00-01721 [Beilstein]
56288-29-0 [RN]
A-AMINO-4-[BIS(2-CHLOROETHYL)AMINO]-BENZENEBUTANOIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

01LE12YH7P [DBID]
UNII:01LE12YH7P [DBID]
BRN 3215367 [DBID]
CB 1385 [DBID]
NSC 260461 [DBID]
NSC260461 [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: 486.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 247.9±28.7 °C
Index of Refraction: 1.588
Molar Refractivity: 83.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): -0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 247.7±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-012  (Modified Grain method)
    Subcooled liquid VP: 6.74E-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):  14.38
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.88 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Benzyl Halides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.236E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -10.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4487
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2067  (months      )
   Biowin4 (Primary Survey Model) :   3.2583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0678
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4434
 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):  8.99E-007 Pa (6.74E-009 mm Hg)
  Log Koa (Koawin est  ): 11.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34 
       Octanol/air (Koa) model:  0.0818 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.868 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.4028 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  654.5
      Log Koc:  2.816 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.881E+009  hours   (7.839E+007 days)
    Half-Life from Model Lake : 2.052E+010  hours   (8.552E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00187         1.13         1000       
   Water     44.7            1.44e+003    1000       
   Soil      55.2            2.88e+003    1000       
   Sediment  0.0936          1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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