ChemSpider 2D Image | Bendamustine | C16H21Cl2N3O2

Bendamustine

  • Molecular FormulaC16H21Cl2N3O2
  • Average mass358.263 Da
  • Monoisotopic mass357.101074 Da
  • ChemSpider ID59069

More details:

Featured data source
The Merck Index Online

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

16506-27-7 [RN]
1H-Benzimidazole-2-butanoic acid, 5-[bis(2-chloroethyl)amino]-1-methyl- [ACD/Index Name]
4-(5-(Bis(2-chloroethyl)amino)-1-methyl-1H-benzo[d]imidazol-2-yl)butanoic acid
4-{5-[Bis(2-chlorethyl)amino]-1-methyl-1H-benzimidazol-2-yl}butansäure [German] [ACD/IUPAC Name]
4-{5-[Bis(2-chloroethyl)amino]-1-methyl-1H-benzimidazol-2-yl}butanoic acid [ACD/IUPAC Name]
Acide 4-{5-[bis(2-chloroéthyl)amino]-1-méthyl-1H-benzimidazol-2-yl}butanoïque [French] [ACD/IUPAC Name]
Bendamustina [Spanish] [INN]
Bendamustine [INN] [Wiki]
Bendamustinum [Latin] [INN]
 
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5228 [DBID]
9266D9P3PQ [DBID]
NSC138783 [DBID]
SDX-105 [DBID]
UNII:9266D9P3PQ [DBID]
UNII-9266D9P3PQ [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: 585.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.0±3.0 kJ/mol
    Flash Point: 307.7±30.1 °C
    Index of Refraction: 1.599
    Molar Refractivity: 92.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 0.61
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.79
    ACD/LogD (pH 7.4): 0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.17
    Polar Surface Area: 58 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 47.1±7.0 dyne/cm
    Molar Volume: 271.8±7.0 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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-011  (Modified Grain method)
    Subcooled liquid VP: 2.21E-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):  3.323
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.894 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.816E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -10.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2763
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0960  (months      )
   Biowin4 (Primary Survey Model) :   3.1587  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0107
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4130
 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):  2.95E-007 Pa (2.21E-009 mm Hg)
  Log Koa (Koawin est  ): 15.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.2 
       Octanol/air (Koa) model:  259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.2066 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3473
      Log Koc:  3.541 

 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: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.82E+009  hours   (1.175E+008 days)
    Half-Life from Model Lake : 3.076E+010  hours   (1.282E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.00108         1.22         1000       
   Water     8.32            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  4.35            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


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