2,3-Dimethyl-1,3-cyclopentadiene C7H10 structure

Flashcard maker : Lily Taylor

C7H10 structure
Molecular Formula C7H10
Average mass 94.154 Da
Density 0.8±0.1 g/cm3
Boiling Point 104.5±7.0 °C at 760 mmHg
Flash Point -1.5±13.0 °C
Molar Refractivity 31.7±0.3 cm3
Polarizability 12.6±0.5 10-24cm3
Surface Tension 24.9±3.0 dyne/cm
Molar Volume 111.3±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 0.8±0.1 g/cm3
Boiling Point: 104.5±7.0 °C at 760 mmHg
Vapour Pressure: 35.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.9±0.8 kJ/mol
Flash Point: -1.5±13.0 °C
Index of Refraction: 1.481
Molar Refractivity: 31.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.40
ACD/KOC (pH 5.5): 811.43
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.40
ACD/KOC (pH 7.4): 811.43
Polar Surface Area: 0 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 24.9±3.0 dyne/cm
Molar Volume: 111.3±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) = 3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 113.66 (Adapted Stein & Brown method)
 Melting Pt (deg C): -55.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 24.5 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 48.67
 log Kow used: 3.35 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 618.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.56E-001 atm-m3/mole
 Group Method: 6.00E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.237E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.35 (KowWin est)
 Log Kaw used: 0.805 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.545
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7027
 Biowin2 (Non-Linear Model) : 0.8418
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9911 (weeks )
 Biowin4 (Primary Survey Model) : 3.7119 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4649
 Biowin6 (MITI Non-Linear Model): 0.5349
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4099
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.3715
 BioHC Half-Life (days) : 2.3523

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 3.08E+003 Pa (23.1 mm Hg)
 Log Koa (Koawin est ): 2.545
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.74E-010 
 Octanol/air (Koa) model: 8.61E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.52E-008 
 Mackay model : 7.79E-008 
 Octanol/air (Koa) model: 6.89E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 260.8698 E-12 cm3/molecule-sec
 Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 29.521 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): 5.66E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 240.2
 Log Koc: 2.381 

 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 = 1.879 (BCF = 75.65)
 log Kow used: 3.35 (estimated)

 Volatilization from Water:
 Henry LC: 0.006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.085 hours
 Half-Life from Model Lake : 93.2 hours (3.883 days)

 Removal In Wastewater Treatment:
 Total removal: 71.88 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 6.58 percent
 Total to Air: 65.23 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0113 0.0268 1000 
 Water 27.8 360 1000 
 Soil 71.3 720 1000 
 Sediment 0.913 3.24e+003 0 
 Persistence Time: 226 hr


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