ChemSpider 2D Image | GZ2245000 | C15H20O2

GZ2245000

  • Molecular FormulaC15H20O2
  • Average mass232.318 Da
  • Monoisotopic mass232.146332 Da
  • ChemSpider ID34696

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(+)-isovelleral
(1aS,3aS,6aS,6bR)-5,5,6b-Trimethyl-3a,4,5,6,6a,6b-hexahydrocyclopropa[e]inden-1a,2(1H)-dicarbaldehyd [German] [ACD/IUPAC Name]
(1aS,3aS,6aS,6bR)-5,5,6b-Trimethyl-3a,4,5,6,6a,6b-hexahydrocyclopropa[e]indene-1a,2(1H)-dicarbaldehyde [ACD/IUPAC Name]
(1aS,3aS,6aS,6bR)-5,5,6b-Triméthyl-3a,4,5,6,6a,6b-hexahydrocyclopropa[e]indène-1a,2(1H)-dicarbaldéhyde [French] [ACD/IUPAC Name]
37841-91-1 [RN]
Cycloprop[e]indene-1a,2(1H)-dicarboxaldehyde, 3a,4,5,6,6a,6b-hexahydro-5,5,6b-trimethyl-, (1aS,3aS,6aS,6bR)- [ACD/Index Name]
GZ2245000
Isovelleral
MFCD01735881
()-Isovelleral
More...

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

475W04BXJ7 [DBID]
BRN 2506661 [DBID]
C09692 [DBID]
CCRIS 1699 [DBID]
I1279_SIGMA [DBID]
MLS000517255 [DBID]
NSC 299922 [DBID]
SMR000127505 [DBID]
UNII:475W04BXJ7 [DBID]
UNII-475W04BXJ7 [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: 322.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 120.9±22.9 °C
Index of Refraction: 1.637
Molar Refractivity: 68.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 128.06
ACD/KOC (pH 5.5): 1122.25
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.06
ACD/KOC (pH 7.4): 1122.25
Polar Surface Area: 34 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 191.8±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000155  (Modified Grain method)
    Subcooled liquid VP: 0.000872 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):  70.85
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  225.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.88E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.688E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -5.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6544
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0940  (months      )
   Biowin4 (Primary Survey Model) :   3.4455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1381
   Biowin6 (MITI Non-Linear Model):   0.9544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5149
 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):  0.116 Pa (0.000872 mm Hg)
  Log Koa (Koawin est  ): 8.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E-005 
       Octanol/air (Koa) model:  7.94E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000931 
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.00631 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.7730 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.740 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.182000 E-17 cm3/molecule-sec
      Half-Life =     6.297 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  260.3
      Log Koc:  2.415 

 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 = 1.663 (BCF = 45.99)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.005E+004  hours   (418.8 days)
    Half-Life from Model Lake : 1.098E+005  hours   (4574 days)

 Removal In Wastewater Treatment:
    Total removal:               6.34  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       0.0838          3.4          1000       
   Water     15              1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.443           1.3e+004     0          
     Persistence Time: 1.65e+003 hr

Click to predict properties on the Chemicalize site


Advertisement