(2H)Benzene C6H5D structure

Flashcard maker : Lily Taylor

C6H5D structure
Molecular Formula C6H5D
Average mass 79.118 Da
Density 0.9±0.1 g/cm3
Boiling Point 78.8±7.0 °C at 760 mmHg
Flash Point -11.1±0.0 °C
Molar Refractivity 26.3±0.3 cm3
Polarizability 10.4±0.5 10-24cm3
Surface Tension 28.9±3.0 dyne/cm
Molar Volume 89.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      5.5 °C SynQuest 61764, 1600-1-185
    • Experimental Boiling Point:

      80 °C SynQuest 61764, 1600-1-185
    • Experimental Flash Point:

      -11 °C SynQuest 61764, 1600-1-185
    • Experimental Gravity:

      25 g/mL SynQuest 1600-1-185
      0.885 g/mL SynQuest 1600-1-185
    • Experimental Refraction Index:

      1.498 SynQuest 61764, 1600-1-185
  • Miscellaneous
    • Safety:

      Flammable/Toxic/Irritant/Carcinogenic/Mutagenic/Hygroscopic/Store under Argon SynQuest 1600-1-185, 61764
      R11,R36/37/38,R45,R46,R48/23/24/25,R65 SynQuest 1600-1-185
      S16,S23,S24/25,S26,S36/37/39,S45,S53 SynQuest 1600-1-185

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

Density: 0.9±0.1 g/cm3
Boiling Point: 78.8±7.0 °C at 760 mmHg
Vapour Pressure: 100.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.7±0.0 kJ/mol
Flash Point: -11.1±0.0 °C
Index of Refraction: 1.499
Molar Refractivity: 26.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.92
ACD/KOC (pH 5.5): 306.84
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.92
ACD/KOC (pH 7.4): 306.84
Polar Surface Area: 0 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 89.4±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) = 1.99
 Log Kow (Exper. database match) = 2.13
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 102.24 (Adapted Stein & Brown method)
 Melting Pt (deg C): -77.92 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 87.2 (Mean VP of Antoine & Grain methods)
 MP (exp database): 5.5 deg C
 BP (exp database): 80 deg C
 VP (exp database): 9.48E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2000
 log Kow used: 2.13 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1790 mg/L (25 deg C)
 Exper. Ref: MAY,WE ET AL. (1983)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1339 mg/L
 Wat Sol (Exper. database match) = 1790.00
 Exper. Ref: MAY,WE ET AL. (1983)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.39E-003 atm-m3/mole
 Group Method: 5.35E-003 atm-m3/mole
 Exper Database: 5.55E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.481E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.13 (exp database)
 Log Kaw used: -0.644 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.774
 Log Koa (experimental database): 2.780

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0296
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4406 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3922 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5291
 Biowin6 (MITI Non-Linear Model): 0.7294
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0000
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.6577
 BioHC Half-Life (days) : 4.5464

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.26E+004 Pa (94.8 mm Hg)
 Log Koa (Exp database): 2.780
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.37E-010 
 Octanol/air (Koa) model: 1.48E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.57E-009 
 Mackay model : 1.9E-008 
 Octanol/air (Koa) model: 1.18E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.9498 E-12 cm3/molecule-sec
 Half-Life = 5.486 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 65.827 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.38E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 165.5
 Log Koc: 2.219 

 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 = 0.940 (BCF = 8.712)
 log Kow used: 2.13 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00555 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 0.9951 hours (59.71 min)
 Half-Life from Model Lake : 84.96 hours (3.54 days)

 Removal In Wastewater Treatment:
 Total removal: 68.94 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 1.11 percent
 Total to Air: 67.78 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 37.6 209 1000 
 Water 48.1 900 1000 
 Soil 14.1 1.8e+003 1000 
 Sediment 0.219 8.1e+003 0 
 Persistence Time: 169 hr




 

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