ChemSpider 2D Image | (1S,3R,7R,8R,8aS)-3-(Hydroxymethyl)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2,2-dimethylbutanoate | C25H38O6

(1S,3R,7R,8R,8aS)-3-(Hydroxymethyl)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2,2-dimethylbutanoate

  • Molecular FormulaC25H38O6
  • Average mass434.566 Da
  • Monoisotopic mass434.266846 Da
  • ChemSpider ID143779

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,3R,7R,8R,8aS)-3-(Hydroxymethyl)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2,2-dimethylbutanoate [ACD/IUPAC Name]
(1S,3R,7R,8R,8aS)-3-(Hydroxymethyl)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydro-1-naphthalinyl-2,2-dimethylbutanoat [German] [ACD/IUPAC Name]
2,2-Diméthylbutanoate de (1S,3R,7R,8R,8aS)-3-(hydroxyméthyl)-8-{2-[(2R,4R)-4-hydroxy-6-oxotétrahydro-2H-pyran-2-yl]éthyl}-7-méthyl-1,2,3,7,8,8a-hexahydro-1-naphtalényle [French] [ACD/IUPAC Name]
Butanoic acid, 2,2-dimethyl-, (1S,3R,7R,8R,8aS)-1,2,3,7,8,8a-hexahydro-3-(hydroxymethyl)-7-methyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester [ACD/Index Name]
114801-27-3 [RN]
Butanoic acid, 2,2-dimethyl-, 1,2,3,7,8,8a-hexahydro-3-(hydroxymethyl)-7-methyl-8-(2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (1S-(1α,3β,7β,8β(2S*,4S*),8aβ))-
L-157,012

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

L 157012 [DBID]
L-157012 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 608.5±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: 200.9±25.0 °C
Index of Refraction: 1.543
Molar Refractivity: 117.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 305.99
ACD/KOC (pH 5.5): 2093.51
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 305.99
ACD/KOC (pH 7.4): 2093.51
Polar Surface Area: 93 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 47.5±5.0 dyne/cm
Molar Volume: 373.8±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-015  (Modified Grain method)
    Subcooled liquid VP: 6.63E-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):  0.5494
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2028 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.341E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -9.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0225
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6271  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7841  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8608
   Biowin6 (MITI Non-Linear Model):   0.2620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5923
 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):  8.84E-011 Pa (6.63E-013 mm Hg)
  Log Koa (Koawin est  ): 13.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39E+004 
       Octanol/air (Koa) model:  7.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.6581 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   100.000000 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     16.502 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  563.6
      Log Koc:  2.751 

 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 = 2.483 (BCF = 304.2)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.185E+008  hours   (4.937E+006 days)
    Half-Life from Model Lake : 1.293E+009  hours   (5.386E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.00938         0.22         1000       
   Water     16.7            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  5.33            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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