Promazine C17H20N2S 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) = 4.56
 Log Kow (Exper. database match) = 4.55
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 389.77 (Adapted Stein & Brown method)
 Melting Pt (deg C): 149.91 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.47E-005 (Modified Grain method)
 MP (exp database): < 25 deg C
 BP (exp database): 203-210 @ 0.3 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.555
 log Kow used: 4.55 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 14.2 mg/L (24 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9.5682 mg/L
 Wat Sol (Exper. database match) = 14.20
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.98E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.538E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.55 (exp database)
 Log Kaw used: -7.691 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.241
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2016
 Biowin2 (Non-Linear Model) : 0.0042
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0610 (months )
 Biowin4 (Primary Survey Model) : 2.8614 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0889
 Biowin6 (MITI Non-Linear Model): 0.0062
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.1582
 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): 0.00196 Pa (1.47E-005 mm Hg)
 Log Koa (Koawin est ): 12.241
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00153 
 Octanol/air (Koa) model: 0.428 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0524 
 Mackay model : 0.109 
 Octanol/air (Koa) model: 0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 271.3262 E-12 cm3/molecule-sec
 Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 28.383 Min
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0807 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.436E+004
 Log Koc: 4.536 

 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 = 2.804 (BCF = 636.1)
 log Kow used: 4.55 (expkow database)

 Volatilization from Water:
 Henry LC: 4.98E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.983E+006 hours (8.261E+004 days)
 Half-Life from Model Lake : 2.163E+007 hours (9.012E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 58.63 percent
 Total biodegradation: 0.54 percent
 Total sludge adsorption: 58.09 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 0.002 0.946 1000 
 Water 7.9 1.44e+003 1000 
 Soil 83.3 2.88e+003 1000 
 Sediment 8.76 1.3e+004 0 
 Persistence Time: 2.95e+003 hr