ChemSpider 2D Image | Abietal | C20H30O

Abietal

  • Molecular FormulaC20H30O
  • Average mass286.452 Da
  • Monoisotopic mass286.229675 Da
  • ChemSpider ID391693

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-Phenanthrenecarboxaldehyde, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aR,4bR,10aR)- [ACD/Index Name]
6704-50-3 [RN]
Abieta-7,13-dien-18-al [ACD/IUPAC Name]
Abieta-7,13-dien-18-al [German] [ACD/IUPAC Name]
Abiéta-7,13-dién-18-al [French] [ACD/IUPAC Name]
Abietal
Abietinal
(1R,4aR,4bR,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carbaldehyde
Abieta-7,13-diene-18-al
abietadienal
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:29509 [DBID]
2218592 [DBID]
C11887 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 393.2±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 141.4±20.1 °C
Index of Refraction: 1.526
Molar Refractivity: 88.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 6.26
ACD/BCF (pH 5.5): 33434.79
ACD/KOC (pH 5.5): 60256.65
ACD/LogD (pH 7.4): 6.26
ACD/BCF (pH 7.4): 33434.79
ACD/KOC (pH 7.4): 60256.65
Polar Surface Area: 17 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 36.4±5.0 dyne/cm
Molar Volume: 287.3±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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000109 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):  0.07345
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2207 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.37E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.492E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -1.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5279
   Biowin2 (Non-Linear Model)     :   0.9355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1642  (months      )
   Biowin4 (Primary Survey Model) :   3.3242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5131
   Biowin6 (MITI Non-Linear Model):   0.2675
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9822
 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):  0.0145 Pa (0.000109 mm Hg)
  Log Koa (Koawin est  ): 7.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000206 
       Octanol/air (Koa) model:  1.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0074 
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.00093 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 309.1310 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.912 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1000.000000 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.650 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.897E+004
      Log Koc:  4.690 

 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 = 4.080 (BCF = 1.203e+004)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.000837 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.911  hours
    Half-Life from Model Lake :      173.7  hours   (7.236 days)

 Removal In Wastewater Treatment:
    Total removal:              92.94  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.75  percent
    Total to Air:                0.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000452        0.0266       1000       
   Water     2.25            1.44e+003    1000       
   Soil      40.1            2.88e+003    1000       
   Sediment  57.7            1.3e+004     0          
     Persistence Time: 3.45e+003 hr

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