Pimara-8(14),15-dien-18-oic acid C20H30O2 structure

C20H30O2 structure
Molecular Formula C20H30O2
Average mass 302.451 Da
Density 1.1±0.1 g/cm3
Boiling Point 413.2±45.0 °C at 760 mmHg
Flash Point 198.7±23.4 °C
Molar Refractivity 89.6±0.4 cm3
Polarizability 35.5±0.5 10-24cm3
Surface Tension 40.5±5.0 dyne/cm
Molar Volume 286.5±5.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 413.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 73.1±6.0 kJ/mol
Flash Point: 198.7±23.4 °C
Index of Refraction: 1.538
Molar Refractivity: 89.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.60
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 4051.64
ACD/KOC (pH 5.5): 7474.52
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 64.01
ACD/KOC (pH 7.4): 118.09
Polar Surface Area: 37 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 40.5±5.0 dyne/cm
Molar Volume: 286.5±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) = 6.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 391.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 154.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.18E-007 (Modified Grain method)
MP (exp database): 218.5 deg C
Subcooled liquid VP: 1.37E-005 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): 0.09232
log Kow used: 6.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.18588 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 : 5.96E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.087E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.45 (KowWin est)
Log Kaw used: -3.613 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.063
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1245
Biowin2 (Non-Linear Model) : 0.0030
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2590 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3366 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3853
Biowin6 (MITI Non-Linear Model): 0.0907
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2738
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): 0.00183 Pa (1.37E-005 mm Hg)
Log Koa (Koawin est ): 10.063
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00164 
Octanol/air (Koa) model: 0.00284 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.056 
Mackay model : 0.116 
Octanol/air (Koa) model: 0.185 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 130.3941 E-12 cm3/molecule-sec
Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.984 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec
Half-Life = 0.151 Days (at 7E11 mol/cm3)
Half-Life = 3.634 Hrs
Fraction sorbed to airborne particulates (phi): 0.0861 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.102E+004
Log Koc: 4.323 
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: 6.45 (estimated)
Volatilization from Water:
Henry LC: 5.96E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 172.6 hours (7.192 days)
Half-Life from Model Lake : 2029 hours (84.54 days)
Removal In Wastewater Treatment:
Total removal: 93.36 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.58 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 0.0212 1.28 1000 
Water 2.75 900 1000 
Soil 31.2 1.8e+003 1000 
Sediment 66 8.1e+003 0 
Persistence Time: 2.81e+003 hr

Click to predict properties on the Chemicalize site

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