ChemSpider 2D Image | 2,3,4-Tri-O-acetyl-N-[(2-chloroethyl)(nitroso)carbamoyl]-beta-D-xylopyranosylamine | C14H20ClN3O9

2,3,4-Tri-O-acetyl-N-[(2-chloroethyl)(nitroso)carbamoyl]-β-D-xylopyranosylamine

  • Molecular FormulaC14H20ClN3O9
  • Average mass409.776 Da
  • Monoisotopic mass409.088806 Da
  • ChemSpider ID91130

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2,3,4-Tri-O-acetyl-N-[(2-chlorethyl)(nitroso)carbamoyl]-β-D-xylopyranosylamin [German] [ACD/IUPAC Name]
2,3,4-Tri-O-acetyl-N-[(2-chloroethyl)(nitroso)carbamoyl]-β-D-xylopyranosylamine [ACD/IUPAC Name]
2,3,4-Tri-O-acétyl-N-[(2-chloroéthyl)(nitroso)carbamoyl]-β-D-xylopyranosylamine [French] [ACD/IUPAC Name]
β-D-Xylopyranosylamine, N-[[(2-chloroethyl)nitrosoamino]carbonyl]-, 2,3,4-triacetate [ACD/Index Name]
54138-87-3 [RN]
58845-59-3 [RN]
N-(2-Chloroethyl)-N-nitroso-N'-(2,3,4-tri-O-acetyl-β-D-xylopyranosyl)urea
Urea, N-(2-chloroethyl)-N-nitroso-N'-(2,3,4-tri-O-acetyl-β-D-xylopyranosyl)-
X-Pcnu

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

ICIG 1164 [DBID]
NSC 245431 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.572
Molar Refractivity: 88.4±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.31
ACD/KOC (pH 5.5): 98.89
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.36
ACD/KOC (pH 7.4): 77.05
Polar Surface Area: 150 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 53.0±7.0 dyne/cm
Molar Volume: 268.7±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) =  1.07
    Log Kow (Exper. database match) =  1.05
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-009  (Modified Grain method)
    Subcooled liquid VP: 9.56E-008 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):  337.8
       log Kow used: 1.05 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3542e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.251E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (exp database)
  Log Kaw used:  -17.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6162
   Biowin2 (Non-Linear Model)     :   0.9844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5324  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8331  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6964
   Biowin6 (MITI Non-Linear Model):   0.1114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9308
 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):  1.27E-005 Pa (9.56E-008 mm Hg)
  Log Koa (Koawin est  ): 18.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.235 
       Octanol/air (Koa) model:  1.62E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.7164 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  207.5
      Log Koc:  2.317 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.725E-001  L/mol-sec
  Kb Half-Life at pH 8:      29.442  days   
  Kb Half-Life at pH 7:     294.416  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.108 (BCF = 1.284)
       log Kow used: 1.05 (expkow database)

 Volatilization from Water:
    Henry LC:  4.16E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.849E+016  hours   (1.187E+015 days)
    Half-Life from Model Lake : 3.108E+017  hours   (1.295E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       7.03e-012       3.07         1000       
   Water     40.1            900          1000       
   Soil      59.9            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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