1,1,4,7-Tetramethyldecahydro-1H-cyclopropa[e]azulen-4-ol C15H26O structure

C15H26O structure
Molecular Formula C15H26O
Average mass 222.366 Da
Density 1.0±0.1 g/cm3
Boiling Point 293.9±8.0 °C at 760 mmHg
Flash Point 123.1±10.9 °C
Molar Refractivity 67.1±0.3 cm3
Polarizability 26.6±0.5 10-24cm3
Surface Tension 32.3±3.0 dyne/cm
Molar Volume 231.0±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 293.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.9±6.0 kJ/mol
Flash Point: 123.1±10.9 °C
Index of Refraction: 1.492
Molar Refractivity: 67.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2271.21
ACD/KOC (pH 5.5): 8790.33
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2271.21
ACD/KOC (pH 7.4): 8790.33
Polar Surface Area: 20 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 231.0±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) = 4.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 283.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 76.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.71E-005 (Modified Grain method)
MP (exp database): 105 deg C
BP (exp database): 292 deg C
Subcooled liquid VP: 0.000225 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): 11.98
log Kow used: 4.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.1916 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.22E-005 atm-m3/mole
Group Method: 2.13E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 9.061E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.63 (KowWin est)
Log Kaw used: -3.302 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.932
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2738
Biowin2 (Non-Linear Model) : 0.0267
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2835 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2200 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3286
Biowin6 (MITI Non-Linear Model): 0.0618
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4335
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): 0.03 Pa (0.000225 mm Hg)
Log Koa (Koawin est ): 7.932
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0001 
Octanol/air (Koa) model: 2.1E-005 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0036 
Mackay model : 0.00794 
Octanol/air (Koa) model: 0.00168 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.2172 E-12 cm3/molecule-sec
Half-Life = 0.529 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.349 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00577 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1035
Log Koc: 3.015 
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 = 2.867 (BCF = 735.6)
log Kow used: 4.63 (estimated)
Volatilization from Water:
Henry LC: 2.13E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 411.4 hours (17.14 days)
Half-Life from Model Lake : 4613 hours (192.2 days)
Removal In Wastewater Treatment:
Total removal: 62.68 percent
Total biodegradation: 0.57 percent
Total sludge adsorption: 62.07 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.408 12.7 1000 
Water 14.3 900 1000 
Soil 70.9 1.8e+003 1000 
Sediment 14.4 8.1e+003 0 
Persistence Time: 1.24e+003 hr

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