ChemSpider 2D Image | neoabietic acid | C20H30O2

neoabietic acid

  • Molecular FormulaC20H30O2
  • Average mass302.451 Da
  • Monoisotopic mass302.224579 Da
  • ChemSpider ID191824

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, (1R,4aR,4bS,10aR)- [ACD/Index Name]
471-77-2 [RN]
Abieta-8(14),13(15)-dien-18-oic acid [ACD/IUPAC Name]
Abieta-8(14),13(15)-dien-18-säure [German] [ACD/IUPAC Name]
Acide abiéta-8(14),13(15)-dién-18-oïque [French] [ACD/IUPAC Name]
neoabietic acid
neo-Abietic acid
Podocarp-8(14)-en-15-oic acid, 13-isopropylidene-
(1R,4AR,4BS,10AR)-1,4A-DIMETHYL-7-(PROPAN-2-YLIDENE)-1,2,3,4,4A,4B,5,6,7,9,10,10A-DODECAHYDROPHENANTHRENE-1-CARBOXYLIC ACID
(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8I5YI4CXJ7 [DBID]
AIDS030498 [DBID]
AIDS-030498 [DBID]
C11889 [DBID]
NSC5007 [DBID]
UNII:8I5YI4CXJ7 [DBID]
UNII-8I5YI4CXJ7 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 433.4±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±6.0 kJ/mol
Flash Point: 206.0±23.1 °C
Index of Refraction: 1.542
Molar Refractivity: 89.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.67
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 5551.98
ACD/KOC (pH 5.5): 9387.12
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 87.75
ACD/KOC (pH 7.4): 148.37
Polar Surface Area: 37 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 40.8±5.0 dyne/cm
Molar Volume: 283.8±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) =  6.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-007  (Modified Grain method)
    Subcooled liquid VP: 8.41E-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):  0.06943
       log Kow used: 6.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43609 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.98E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.310E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.59  (KowWin est)
  Log Kaw used:  -3.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3084
   Biowin2 (Non-Linear Model)     :   0.0165
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4711  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2995
   Biowin6 (MITI Non-Linear Model):   0.0589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7986
 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):  0.00112 Pa (8.41E-006 mm Hg)
  Log Koa (Koawin est  ): 10.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00268 
       Octanol/air (Koa) model:  0.00292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0881 
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  0.19 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.0345 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.497 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): 0.132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.199E+004
      Log Koc:  4.342 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.59 (estimated)

 Volatilization from Water:
    Henry LC:  7.98E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      129.4  hours   (5.391 days)
    Half-Life from Model Lake :       1557  hours   (64.88 days)

 Removal In Wastewater Treatment:
    Total removal:              93.55  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.77  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       0.000449        0.0266       1000       
   Water     2.53            900          1000       
   Soil      30.2            1.8e+003     1000       
   Sediment  67.3            8.1e+003     0          
     Persistence Time: 2.87e+003 hr

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