1,1-DICHLORO-2,2-DIMETHYLPROPANE C5H10Cl2 structure

Flashcard maker : Roman Peck

C5H10Cl2 structure
Molecular Formula C5H10Cl2
Average mass 141.039 Da
Density 1.0±0.1 g/cm3
Boiling Point 119.2±8.0 °C at 760 mmHg
Flash Point 25.3±14.6 °C
Molar Refractivity 34.8±0.3 cm3
Polarizability 13.8±0.5 10-24cm3
Surface Tension 25.1±3.0 dyne/cm
Molar Volume 134.3±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.0±0.1 g/cm3
Boiling Point: 119.2±8.0 °C at 760 mmHg
Vapour Pressure: 19.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.3±3.0 kJ/mol
Flash Point: 25.3±14.6 °C
Index of Refraction: 1.432
Molar Refractivity: 34.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.02
ACD/KOC (pH 5.5): 1058.59
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.02
ACD/KOC (pH 7.4): 1058.59
Polar Surface Area: 0 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 25.1±3.0 dyne/cm
Molar Volume: 134.3±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) = 3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 111.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): -64.03 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 22.3 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 179.4
 log Kow used: 3.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 568.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.84E-002 atm-m3/mole
 Group Method: 1.62E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.307E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.12 (KowWin est)
 Log Kaw used: 0.065 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.055
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2737
 Biowin2 (Non-Linear Model) : 0.0119
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3290 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2896 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3129
 Biowin6 (MITI Non-Linear Model): 0.0782
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0680
 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): 2.79E+003 Pa (20.9 mm Hg)
 Log Koa (Koawin est ): 3.055
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.08E-009 
 Octanol/air (Koa) model: 2.79E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.89E-008 
 Mackay model : 8.61E-008 
 Octanol/air (Koa) model: 2.23E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.8464 E-12 cm3/molecule-sec
 Half-Life = 12.637 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.25E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 154.4
 Log Koc: 2.189 

 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 = 1.703 (BCF = 50.42)
 log Kow used: 3.12 (estimated)

 Volatilization from Water:
 Henry LC: 0.0162 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.255 hours
 Half-Life from Model Lake : 113.3 hours (4.72 days)

 Removal In Wastewater Treatment:
 Total removal: 86.66 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 3.70 percent
 Total to Air: 82.93 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 32 303 1000 
 Water 37.3 900 1000 
 Soil 29.6 1.8e+003 1000 
 Sediment 1.11 8.1e+003 0 
 Persistence Time: 212 hr




 

Click to predict properties on the Chemicalize site

Get instant access to
all materials

Become a Member