Naphthalen-2-amine C10H9N structure – Flashcards

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

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.25
 Log Kow (Exper. database match) = 2.28
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 293.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): 70.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000265 (Modified Grain method)
 MP (exp database): 113 deg C
 BP (exp database): 300 deg C
 VP (exp database): 2.56E-04 mm Hg at 25 deg C
 Subcooled liquid VP: 0.0019 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 917
 log Kow used: 2.28 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 6.4 mg/L (18 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 511.81 mg/L
 Wat Sol (Exper. database match) = 6.40
 Exper. Ref: BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.86E-007 atm-m3/mole
 Group Method: 1.51E-007 atm-m3/mole
 Exper Database: 8.10E-08 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.445E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.28 (exp database)
 Log Kaw used: -5.480 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 7.760
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4456
 Biowin2 (Non-Linear Model) : 0.2826
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7478 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5328 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1860
 Biowin6 (MITI Non-Linear Model): 0.1199
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1097
 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): 0.253 Pa (0.0019 mm Hg)
 Log Koa (Koawin est ): 7.760
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.18E-005 
 Octanol/air (Koa) model: 1.41E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000428 
 Mackay model : 0.000946 
 Octanol/air (Koa) model: 0.00113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.642 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000687 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2976
 Log Koc: 3.474 

 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 = 1.056 (BCF = 11.37)
 log Kow used: 2.28 (expkow database)

 Volatilization from Water:
 Henry LC: 8.1E-008 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 8651 hours (360.4 days)
 Half-Life from Model Lake : 9.447E+004 hours (3936 days)

 Removal In Wastewater Treatment:
 Total removal: 2.61 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.50 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0643 1.28 1000 
 Water 25.5 900 1000 
 Soil 74.3 1.8e+003 1000 
 Sediment 0.144 8.1e+003 0 
 Persistence Time: 917 hr