ChemSpider 2D Image | (3R)-3-{(1S)-2-[(1R,3S,4aR,6R,7R,8aS)-7-Chloro-3,6-dihydroxy-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]-1-hydroxyethyl}-2,5-pyrrolidinedione | C20H30ClNO5

(3R)-3-{(1S)-2-[(1R,3S,4aR,6R,7R,8aS)-7-Chloro-3,6-dihydroxy-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]-1-hydroxyethyl}-2,5-pyrrolidinedione

  • Molecular FormulaC20H30ClNO5
  • Average mass399.909 Da
  • Monoisotopic mass399.181244 Da
  • ChemSpider ID9581806
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3R)-3-{(1S)-2-[(1R,3S,4aR,6R,7R,8aS)-7-Chlor-3,6-dihydroxy-5,5,8a-trimethyl-2-methylendecahydro-1-naphthalinyl]-1-hydroxyethyl}-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
(3R)-3-{(1S)-2-[(1R,3S,4aR,6R,7R,8aS)-7-Chloro-3,6-dihydroxy-5,5,8a-triméthyl-2-méthylènedécahydro-1-naphtalényl]-1-hydroxyéthyl}-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
(3R)-3-{(1S)-2-[(1R,3S,4aR,6R,7R,8aS)-7-Chloro-3,6-dihydroxy-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]-1-hydroxyethyl}-2,5-pyrrolidinedione [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 3-[(1S)-2-[(1R,3S,4aR,6R,7R,8aS)-7-chlorodecahydro-3,6-dihydroxy-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]-1-hydroxyethyl]-, (3R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 608.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.7±6.0 kJ/mol
Flash Point: 322.0±31.5 °C
Index of Refraction: 1.575
Molar Refractivity: 101.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.18
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.06
ACD/KOC (pH 5.5): 77.41
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 3.01
ACD/KOC (pH 7.4): 76.22
Polar Surface Area: 107 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 306.2±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.52E-020  (Modified Grain method)
    Subcooled liquid VP: 7.03E-017 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):  146.4
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6714.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.062E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -12.547  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5541
   Biowin2 (Non-Linear Model)     :   0.0098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1979  (months      )
   Biowin4 (Primary Survey Model) :   3.2516  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2883
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0977
 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):  9.37E-015 Pa (7.03E-017 mm Hg)
  Log Koa (Koawin est  ): 14.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.2E+008 
       Octanol/air (Koa) model:  30.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.8673 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.080 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  355.4
      Log Koc:  2.551 

 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 = 0.491 (BCF = 3.097)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.687E+011  hours   (7.03E+009 days)
    Half-Life from Model Lake :  1.84E+012  hours   (7.669E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.0901          1.97         1000       
   Water     39.6            1.44e+003    1000       
   Soil      60.2            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 946 hr




                    

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