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ChemSpider 2D Image | drechslerine G | C15H24O3

drechslerine G

  • Molecular FormulaC15H24O3
  • Average mass252.349 Da
  • Monoisotopic mass252.172546 Da
  • ChemSpider ID10478931

  • defined stereocentres - 3 of 6 defined stereocentres

More details:

Date of deprecation: 10:10, Aug 26, 2015
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(1S,2S,5R,6R,7S,8R)-8-(Hydroxymethyl)-5-isopropyl-2-methyl-9-oxatricyclo[4.4.0.02,8]decan-7-carbaldehyd [German] [ACD/IUPAC Name]
(1S,2S,5R,6R,7S,8R)-8-(Hydroxymethyl)-5-isopropyl-2-methyl-9-oxatricyclo[4.4.0.02,8]decane-7-carbaldehyde [ACD/IUPAC Name]
(1S,2S,5R,6R,7S,8R)-8-(Hydroxyméthyl)-5-isopropyl-2-méthyl-9-oxatricyclo[4.4.0.02,8]décane-7-carbaldéhyde [French] [ACD/IUPAC Name]
(1S,5R,8R)-8-(Hydroxymethyl)-5-isopropyl-2-methyl-9-oxatricyclo[4.4.0.02,8]decan-7-carbaldehyd [German] [ACD/IUPAC Name]
(1S,5R,8R)-8-(Hydroxymethyl)-5-isopropyl-2-methyl-9-oxatricyclo[4.4.0.02,8]decane-7-carbaldehyde [ACD/IUPAC Name]
(1S,5R,8R)-8-(Hydroxyméthyl)-5-isopropyl-2-méthyl-9-oxatricyclo[4.4.0.02,8]décane-7-carbaldéhyde [French] [ACD/IUPAC Name]
1,4-Methanoisobenzofuran-8-carboxaldehyde, octahydro-1-(hydroxymethyl)-7a-methyl-5-(1-methylethyl)-, (1R,3aS,4R,5R,7aS,8S)- [ACD/Index Name]
1,4-Methanoisobenzofuran-8-carboxaldehyde, octahydro-1-(hydroxymethyl)-7a-methyl-5-(1-methylethyl)-, (1R,3aS,5R)- [ACD/Index Name]
drechslerine G

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

Density: 1.2±0.1 g/cm3
Boiling Point: 355.0±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.5±6.0 kJ/mol
Flash Point: 125.7±13.1 °C
Index of Refraction: 1.562
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.22
ACD/KOC (pH 5.5): 299.43
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.22
ACD/KOC (pH 7.4): 299.43
Polar Surface Area: 47 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 217.3±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-006  (Modified Grain method)
    Subcooled liquid VP: 9.09E-006 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):  6992
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2201.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.39E-012  atm-m3/mole
   Group Method:   4.15E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.221E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -9.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3555
   Biowin2 (Non-Linear Model)     :   0.7001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3909  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4931  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7796
   Biowin6 (MITI Non-Linear Model):   0.5643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4151
 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):  0.00121 Pa (9.09E-006 mm Hg)
  Log Koa (Koawin est  ): 10.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00248 
       Octanol/air (Koa) model:  0.0101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0821 
       Mackay model           :  0.165 
       Octanol/air (Koa) model:  0.448 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.6929 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.080 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.7
      Log Koc:  1.167 

 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 = 0.225 (BCF = 1.68)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  9.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.905E+007  hours   (4.127E+006 days)
    Half-Life from Model Lake : 1.081E+009  hours   (4.502E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000128        4.16         1000       
   Water     38.1            900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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