1-Methylcyclobutene C5H8 structure

C5H8 structure
Molecular Formula C5H8
Average mass 68.117 Da
Density 0.8±0.1 g/cm3
Boiling Point 44.8±7.0 °C at 760 mmHg
Flash Point -45.4±6.6 °C
Molar Refractivity 22.8±0.3 cm3
Polarizability 9.0±0.5 10-24cm3
Surface Tension 25.3±3.0 dyne/cm
Molar Volume 82.3±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 44.8±7.0 °C at 760 mmHg
Vapour Pressure: 370.8±0.0 mmHg at 25°C
Enthalpy of Vaporization: 27.7±0.8 kJ/mol
Flash Point: -45.4±6.6 °C
Index of Refraction: 1.465
Molar Refractivity: 22.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.33
ACD/KOC (pH 5.5): 311.11
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.33
ACD/KOC (pH 7.4): 311.11
Polar Surface Area: 0 Å2
Polarizability: 9.0±0.5 10-24cm3
Surface Tension: 25.3±3.0 dyne/cm
Molar Volume: 82.3±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) = 2.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 61.36 (Adapted Stein & Brown method)
Melting Pt (deg C): -86.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 199 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 275.1
log Kow used: 2.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 329.54 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.89E-002 atm-m3/mole
Group Method: 3.79E-002 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 6.484E-002 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.53 (KowWin est)
Log Kaw used: 0.382 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.148
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7151
Biowin2 (Non-Linear Model) : 0.8851
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0486 (weeks )
Biowin4 (Primary Survey Model) : 3.7495 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5555
Biowin6 (MITI Non-Linear Model): 0.7465
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4430
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.5638
BioHC Half-Life (days) : 3.6625
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.61E+004 Pa (196 mm Hg)
Log Koa (Koawin est ): 2.148
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.15E-010 
Octanol/air (Koa) model: 3.45E-011 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.15E-009 
Mackay model : 9.18E-009 
Octanol/air (Koa) model: 2.76E-009 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 87.6793 E-12 cm3/molecule-sec
Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.464 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 6.67E-009 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 78.78
Log Koc: 1.896 
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 = 1.245 (BCF = 17.57)
log Kow used: 2.53 (estimated)
Volatilization from Water:
Henry LC: 0.0589 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 0.8504 hours (51.02 min)
Half-Life from Model Lake : 78.48 hours (3.27 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 95.82 percent
Total biodegradation: 0.02 percent
Total sludge adsorption: 1.12 percent
Total to Air: 94.68 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.896 0.525 1000 
Water 90.2 360 1000 
Soil 8.22 720 1000 
Sediment 0.66 3.24e+003 0 
Persistence Time: 68.3 hr

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