SPIROPENTANE C5H8 structure

C5H8 structure
Molecular Formula C5H8
Average mass 68.117 Da
Density 0.9±0.1 g/cm3
Boiling Point 58.7±7.0 °C at 760 mmHg
Flash Point -41.2±11.7 °C
Molar Refractivity 21.1±0.4 cm3
Polarizability 8.4±0.5 10-24cm3
Surface Tension 27.4±5.0 dyne/cm
Molar Volume 73.2±5.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 58.7±7.0 °C at 760 mmHg
Vapour Pressure: 220.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 26.8±0.0 kJ/mol
Flash Point: -41.2±11.7 °C
Index of Refraction: 1.489
Molar Refractivity: 21.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.29
ACD/KOC (pH 5.5): 245.16
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.29
ACD/KOC (pH 7.4): 245.16
Polar Surface Area: 0 Å2
Polarizability: 8.4±0.5 10-24cm3
Surface Tension: 27.4±5.0 dyne/cm
Molar Volume: 73.2±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) = 2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 46.29 (Adapted Stein & Brown method)
 Melting Pt (deg C): -73.07 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 460 (Mean VP of Antoine & Grain methods)
 MP (exp database): -134.6 deg C
 BP (exp database): 39 deg C
 VP (exp database): 4.58E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 312.4
 log Kow used: 2.46 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 47.919 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.47E-002 atm-m3/mole
 Group Method: 1.90E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.320E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.46 (KowWin est)
 Log Kaw used: 0.539 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.921
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5312
 Biowin2 (Non-Linear Model) : 0.5789
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8365 (weeks )
 Biowin4 (Primary Survey Model) : 3.5960 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6560
 Biowin6 (MITI Non-Linear Model): 0.8704
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0218
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 2.1010
 BioHC Half-Life (days) : 126.1927

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 6.11E+004 Pa (458 mm Hg)
 Log Koa (Koawin est ): 1.921
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.91E-011 
 Octanol/air (Koa) model: 2.05E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.77E-009 
 Mackay model : 3.93E-009 
 Octanol/air (Koa) model: 1.64E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.1130 E-12 cm3/molecule-sec
 Half-Life = 94.618 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.85E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 80.77
 Log Koc: 1.907 

 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 = 1.195 (BCF = 15.67)
 log Kow used: 2.46 (estimated)

 Volatilization from Water:
 Henry LC: 0.0847 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.8479 hours (50.87 min)
 Half-Life from Model Lake : 78.46 hours (3.269 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 97.05 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.98 percent
 Total to Air: 96.05 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 54.7 2.27e+003 1000 
 Water 42.5 360 1000 
 Soil 2.53 720 1000 
 Sediment 0.278 3.24e+003 0 
 Persistence Time: 145 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Anna

Would you like to get such a paper? How about receiving a customized one?

Check it out