ChemSpider 2D Image | ecomustine | C10H18ClN3O6

ecomustine

  • Molecular FormulaC10H18ClN3O6
  • Average mass311.719 Da
  • Monoisotopic mass311.088409 Da
  • ChemSpider ID8058897

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-{[(2-Chloroéthyl)(nitroso)carbamoyl]amino}-2,3-didésoxy-α-D-arabino-hexopyranoside de méthyle [French] [ACD/IUPAC Name]
7369R4J7S2
98383-18-7 [RN]
ecomustine [INN]
Methyl 3-((((2-Chloroethyl)(nitroso)amino)carbonyl)amino)-2,3-dideoxy-a-D-arabino-hexopyranoside
Methyl 3-(3-(2-Chloroethyl)-3-nitrosoureido)-2,3-dideoxy-a-D-arabino-hexopyranoside
Methyl 3-(3-(2-chloroethyl)-3-nitrosoureido)-2,3-dideoxy-α-D-arabino-hexapyranoside
Methyl 3-(3-(2-chloroethyl)-3-nitrosoureido)-2,3-dideoxy-α-D-arabino-hexopyranoside
Methyl 3-{[(2-chloroethyl)(nitroso)carbamoyl]amino}-2,3-dideoxy-α-D-arabino-hexopyranoside [ACD/IUPAC Name]
Methyl-3-{[(2-chlorethyl)(nitroso)carbamoyl]amino}-2,3-didesoxy-α-D-arabino-hexopyranosid [German] [ACD/IUPAC Name]
More...

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

6271 [DBID]
BRN 6487760 [DBID]
NSC 609224 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.597
Molar Refractivity: 66.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.25
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.50
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.17
Polar Surface Area: 121 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 58.4±7.0 dyne/cm
Molar Volume: 195.9±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) =  -0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-011  (Modified Grain method)
    Subcooled liquid VP: 7.34E-010 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):  810.9
       log Kow used: -0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.817E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.23  (KowWin est)
  Log Kaw used:  -18.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1105
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6397  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3292
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6086
 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):  9.79E-008 Pa (7.34E-010 mm Hg)
  Log Koa (Koawin est  ): 17.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.7 
       Octanol/air (Koa) model:  2.2E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.3020 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.201 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.421E+016  hours   (2.675E+015 days)
    Half-Life from Model Lake : 7.004E+017  hours   (2.918E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.54e-010       4.4          1000       
   Water     46.1            900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

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