ChemSpider 2D Image | NSC 642492 | C19H28ClNO6

NSC 642492

  • Molecular FormulaC19H28ClNO6
  • Average mass401.882 Da
  • Monoisotopic mass401.160522 Da
  • ChemSpider ID328427
  • defined stereocentres - 6 of 6 defined stereocentres


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

(2-Chloroacétyl)carbamate de (3R,4S,5S,6R)-5-méthoxy-4-[(2R,3R)-2-méthyl-3-(3-méthyl-2-butén-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]oct-6-yle [French] [ACD/IUPAC Name]
(3R,4S,5S,6R)-5-Methoxy-4-[(2R,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]oct-6-yl (chloroacetyl)carbamate [ACD/IUPAC Name]
(3R,4S,5S,6R)-5-Methoxy-4-[(2R,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)-2-oxiranyl]-1-oxaspiro[2.5]oct-6-yl-(chloracetyl)carbamat [German] [ACD/IUPAC Name]
(3R,4S,5S,6R)-5-Methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]oct-6-yl (chloroacetyl)carbamate
(Chloracetyl) carbamic acid (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methyl-2-butenyl)oxiranyl]-1-oxaspiro[2.5]oct-6-yl ester
129298-91-5 [RN]
Carbamic acid, N-(2-chloroacetyl)-, (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methyl-2-buten-1-yl)oxiranyl]-1-oxaspiro[2.5]oct-6-yl ester [ACD/Index Name]
MFCD00870281
NSC 642492
O-(Chloroacetylcarbamoyl)fumagillol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AGM-1470 [DBID]
Tnp-470 [DBID]
X47GR46481 [DBID]
AGM 1470 [DBID]
AIDS042739 [DBID]
AIDS-042739 [DBID]
DRG-0148 [DBID]
NCI60_014346 [DBID]
NSC642492 [DBID]
TNP 470 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.535
Molar Refractivity: 99.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.30
ACD/KOC (pH 5.5): 287.95
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 7.59
ACD/KOC (pH 7.4): 113.17
Polar Surface Area: 90 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 318.5±5.0 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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-011  (Modified Grain method)
    Subcooled liquid VP: 6.13E-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):  18.05
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  227.82 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diepoxides
       Imides
       Haloacetamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.307E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -11.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9651
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6876  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8312  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1271
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1609
 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):  8.17E-007 Pa (6.13E-009 mm Hg)
  Log Koa (Koawin est  ): 14.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.67 
       Octanol/air (Koa) model:  24.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.6670 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.799 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.62
      Log Koc:  1.775 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.637E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.329  years  
  Kb Half-Life at pH 7:      83.290  years  

  Total Ka (acid-catalyzed) at 25 deg C :  1.940E-001  L/mol-sec
  Ka Half-Life at pH 7:       1.132  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.300 (BCF = 19.93)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  9.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.211E+010  hours   (5.047E+008 days)
    Half-Life from Model Lake : 1.321E+011  hours   (5.506E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       5.55e-005       0.457        1000       
   Water     10.8            4.32e+003    1000       
   Soil      89.1            8.64e+003    1000       
   Sediment  0.119           3.89e+004    0          
     Persistence Time: 5.06e+003 hr




                    

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