ChemSpider 2D Image | (3aR,4S,6aR,8S,9S,9aS)-9-(Chloromethyl)-8,9-dihydroxy-3,6-bis(methylene)-2-oxododecahydroazuleno[4,5-b]furan-4-yl (2R)-3-chloro-2-hydroxy-2-methylpropanoate | C19H24Cl2O7

(3aR,4S,6aR,8S,9S,9aS)-9-(Chloromethyl)-8,9-dihydroxy-3,6-bis(methylene)-2-oxododecahydroazuleno[4,5-b]furan-4-yl (2R)-3-chloro-2-hydroxy-2-methylpropanoate

  • Molecular FormulaC19H24Cl2O7
  • Average mass435.296 Da
  • Monoisotopic mass434.089905 Da
  • ChemSpider ID90628

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(2R)-3-Chloro-2-hydroxy-2-méthylpropanoate de (3aR,4S,6aR,8S,9S,9aS)-9-(chlorométhyl)-8,9-dihydroxy-3,6-diméthylène-2-oxododécahydroazuléno[4,5-b]furan-4-yle [French] [ACD/IUPAC Name]
(3aR,4S,6aR,8S,9S,9aS)-9-(Chlormethyl)-8,9-dihydroxy-3,6-dimethylen-2-oxododecahydroazuleno[4,5-b]furan-4-yl-(2R)-3-chlor-2-hydroxy-2-methylpropanoat [German] [ACD/IUPAC Name]
(3aR,4S,6aR,8S,9S,9aS)-9-(Chloromethyl)-8,9-dihydroxy-3,6-bis(methylene)-2-oxododecahydroazuleno[4,5-b]furan-4-yl (2R)-3-chloro-2-hydroxy-2-methylpropanoate [ACD/IUPAC Name]
Propanoic acid, 3-chloro-2-hydroxy-2-methyl-, (3aR,4S,6aR,8S,9S,9aS)-9-(chloromethyl)dodecahydro-8,9-dihydroxy-3,6-bis(methylene)-2-oxoazuleno[4,5-b]furan-4-yl ester, (2R)- [ACD/Index Name]
(3ar,4s,6ar,8s,9s,9as)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxododecahydroazuleno[4,5-b]furan-4-yl(2r)-3-chloro-2-hydroxy-2-methylpropanoate
2,2,6-Trimethyl-6-(4-methylcyclohex-3-en-1-yl)tetrahydro-2H-pyran-3-ol
37006-36-3 [RN]
38290-02-7 [RN]
60134-08-9 [RN]
Centaurepensin
More...

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

NSC 280869 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 624.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.0±6.0 kJ/mol
Flash Point: 331.7±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 100.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.75
ACD/KOC (pH 5.5): 89.66
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.75
ACD/KOC (pH 7.4): 89.65
Polar Surface Area: 113 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 59.3±5.0 dyne/cm
Molar Volume: 300.4±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) =  0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-016  (Modified Grain method)
    Subcooled liquid VP: 1.73E-013 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):  1625
       log Kow used: 0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1581.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.785E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.06  (KowWin est)
  Log Kaw used:  -9.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4568
   Biowin2 (Non-Linear Model)     :   0.2596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9070  (months      )
   Biowin4 (Primary Survey Model) :   3.2990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6412
   Biowin6 (MITI Non-Linear Model):   0.0192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2898
 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):  2.31E-011 Pa (1.73E-013 mm Hg)
  Log Koa (Koawin est  ): 9.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E+005 
       Octanol/air (Koa) model:  0.000341 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0266 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.9850 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.126 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 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    :  73.31
      Log Koc:  1.865 

 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: 0.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.047E+007  hours   (2.52E+006 days)
    Half-Life from Model Lake : 6.597E+008  hours   (2.749E+007 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       0.109           1.89         1000       
   Water     54.6            1.44e+003    1000       
   Soil      45.2            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 753 hr

Click to predict properties on the Chemicalize site


Advertisement