4,5,6,7-Tetrahydro-2H-isoindole C8H11N structure

C8H11N structure
Molecular Formula C8H11N
Average mass 121.180 Da
Density 1.1±0.1 g/cm3
Boiling Point 253.3±9.0 °C at 760 mmHg
Flash Point 101.4±10.0 °C
Molar Refractivity 37.5±0.3 cm3
Polarizability 14.9±0.5 10-24cm3
Surface Tension 42.8±3.0 dyne/cm
Molar Volume 114.6±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 253.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 101.4±10.0 °C
Index of Refraction: 1.568
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 53.13
ACD/KOC (pH 5.5): 596.78
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.49
ACD/KOC (pH 7.4): 600.75
Polar Surface Area: 16 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 114.6±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) = 2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 221.67 (Adapted Stein & Brown method)
 Melting Pt (deg C): 27.41 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.107 (Modified Grain method)
 Subcooled liquid VP: 0.112 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 370.8
 log Kow used: 2.84 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 608.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.59E-006 atm-m3/mole
 Group Method: 2.45E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.601E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.84 (KowWin est)
 Log Kaw used: -3.454 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.294
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7992
 Biowin2 (Non-Linear Model) : 0.9200
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7817 (weeks )
 Biowin4 (Primary Survey Model) : 3.5358 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2961
 Biowin6 (MITI Non-Linear Model): 0.3755
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1616
 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): 14.9 Pa (0.112 mm Hg)
 Log Koa (Koawin est ): 6.294
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.01E-007 
 Octanol/air (Koa) model: 4.83E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.26E-006 
 Mackay model : 1.61E-005 
 Octanol/air (Koa) model: 3.86E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 205.1237 E-12 cm3/molecule-sec
 Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.626 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 1.17E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 996.2
 Log Koc: 2.998 

 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 = 1.489 (BCF = 30.85)
 log Kow used: 2.84 (estimated)

 Volatilization from Water:
 Henry LC: 2.45E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 264.2 hours (11.01 days)
 Half-Life from Model Lake : 2974 hours (123.9 days)

 Removal In Wastewater Treatment:
 Total removal: 4.67 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.42 percent
 Total to Air: 0.13 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.133 1.25 1000 
 Water 25.9 360 1000 
 Soil 73.6 720 1000 
 Sediment 0.323 3.24e+003 0 
 Persistence Time: 451 hr




 

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