ChemSpider 2D Image | (6-Chloro-4H-1,3-benzodioxin-8-yl)methyl [(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate | C18H20ClNO7

(6-Chloro-4H-1,3-benzodioxin-8-yl)methyl [(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate

  • Molecular FormulaC18H20ClNO7
  • Average mass397.807 Da
  • Monoisotopic mass397.092834 Da
  • ChemSpider ID10089657

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6-Chlor-4H-1,3-benzodioxin-8-yl)methyl-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetat [German] [ACD/IUPAC Name]
(6-Chloro-4H-1,3-benzodioxin-8-yl)methyl [(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate [ACD/IUPAC Name]
[(1S,2R,3S)-3-Méthyl-2-(nitrométhyl)-5-oxocyclopentyl]acétate de (6-chloro-4H-1,3-benzodioxin-8-yl)méthyle [French] [ACD/IUPAC Name]
Cyclopentaneacetic acid, 3-methyl-2-(nitromethyl)-5-oxo-, (6-chloro-4H-1,3-benzodioxin-8-yl)methyl ester, (1S,2R,3S)- [ACD/Index Name]

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

ZINC05683632 [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: 576.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 302.6±30.1 °C
Index of Refraction: 1.547
Molar Refractivity: 94.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.20
ACD/KOC (pH 5.5): 350.32
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 21.22
ACD/KOC (pH 7.4): 294.91
Polar Surface Area: 108 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 298.2±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-009  (Modified Grain method)
    Subcooled liquid VP: 1.01E-007 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):  23.07
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.245 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.094E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -13.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3408
   Biowin2 (Non-Linear Model)     :   0.0976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1622  (months      )
   Biowin4 (Primary Survey Model) :   3.3811  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3465
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3329
 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):  1.35E-005 Pa (1.01E-007 mm Hg)
  Log Koa (Koawin est  ): 15.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.223 
       Octanol/air (Koa) model:  495 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.889 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7868 E-12 cm3/molecule-sec
      Half-Life =     0.515 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.175 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.918 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  188.9
      Log Koc:  2.276 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.643E-002  L/mol-sec
  Kb Half-Life at pH 8:     142.162  days   
  Kb Half-Life at pH 7:       3.892  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.869 (BCF = 7.398)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.791E+011  hours   (3.663E+010 days)
    Half-Life from Model Lake :  9.59E+012  hours   (3.996E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       1.19e-007       12.4         1000       
   Water     22.3            1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.93e+003 hr

Click to predict properties on the Chemicalize site


Advertisement