ChemSpider 2D Image | Chlorambucil | C14H19Cl2NO2

Chlorambucil

  • Molecular FormulaC14H19Cl2NO2
  • Average mass304.212 Da
  • Monoisotopic mass303.079285 Da
  • ChemSpider ID2607

More details:



Featured data source



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

18D0SL7309
206-162-0 [EINECS]
305-03-3 [RN]
4-{4-[Bis(2-chlorethyl)amino]phenyl}butansäure [German] [ACD/IUPAC Name]
4-{4-[Bis(2-chloroethyl)amino]phenyl}butanoic acid [ACD/IUPAC Name]
603
Acide 4-{4-[bis(2-chloroéthyl)amino]phényl}butanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 4-[bis(2-chloroethyl)amino]- [ACD/Index Name]
chlorambucil [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

23125_FLUKA [DBID]
AI3-26083 [DBID]
AIDS026810 [DBID]
AIDS-026810 [DBID]
BRN 0999011 [DBID]
C0253_SIGMA [DBID]
CB 1348 [DBID]
CCRIS 126 [DBID]
CHEBI:28830 [DBID]
D00266 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      beige powder Oxford University Chemical Safety Data (No longer updated) More details
      LIGHT TAN POWDER NIH Clinical Collection [SMR000058372]
    • Stability:

      Stable, but may be light sensitive. Store cold. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 76 mg kg-1, IPR-RAT LD50 14 mg kg-1, ORL-MUS LD50 80 mg kg-1, SCU-MUS LD50 26 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Carc., T, Xi LKT Labs [C2946]
      Danger Biosynth W-106940
      GHS06; GHS08 Biosynth W-106940
      H301; H315; H319; H335; H350 Biosynth W-106940
      H315 H319 H335 H301 H350 LKT Labs [C2946]
      L01AA02 Wikidata Q415939
      P201; P261; P301+P310; P305+P351+P338; P308+P313 Biosynth W-106940
      R45;R25;R36/37/38 LKT Labs [C2946]
      Safety glasses, gloves. Use only in a fume cupboard.Handle as a possible carcinogen. Oxford University Chemical Safety Data (No longer updated) More details
    • Target Organs:

      DNA Alkylating TargetMol T0975
    • Chemical Class:

      A monocarboxylic acid that is butanoic acid substituted at position 4 by a 4-[bis(2-chloroethyl)amino]phenyl group. A chemotherapy drug that can be used in combination with the antibody obinutuzumab f or the treatment of chronic lymphocytic leukemia. ChEBI CHEBI:28830
    • Compound Source:

      synthetic Microsource [01500171]
    • Bio Activity:

      Chlorambucil(WR-139013; CB-1348) is a chemotherapy drug that has been mainly used in the treatment of chronic lymphocytic leukemia. MedChem Express http://www.medchemexpress.com/Chlorambucil.html, HY-13593
      DNA TargetMol T0975
      DNA Damage/DNA Repair TargetMol T0975
      Others MedChem Express HY-13593
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 460.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 232.1±27.3 °C
Index of Refraction: 1.570
Molar Refractivity: 79.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 20.24
ACD/KOC (pH 5.5): 174.71
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.29
Polar Surface Area: 41 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 243.7±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-007  (Modified Grain method)
    MP  (exp database):  65 deg C
    Subcooled liquid VP: 2.21E-006 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):  4.611
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.988 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.082E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -7.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3020
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2155  (months      )
   Biowin4 (Primary Survey Model) :   3.2366  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1793
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4289
 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):  0.000295 Pa (2.21E-006 mm Hg)
  Log Koa (Koawin est  ): 12.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  0.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.269 
       Mackay model           :  0.449 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.6207 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.677 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.359 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  526.9
      Log Koc:  2.722 

 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: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.768E+006  hours   (1.57E+005 days)
    Half-Life from Model Lake : 4.111E+007  hours   (1.713E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.00122         1.35         1000       
   Water     7.95            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  6.83            1.3e+004     0          
     Persistence Time: 2.99e+003 hr




                    

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