6-propylthiouracil C7H10N2O2S structure

C7H10N2O2S structure
Molecular Formula C7H10N2O2S
Average mass 186.232 Da
Density 1.3±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 47.6±0.4 cm3
Polarizability 18.9±0.5 10-24cm3
Surface Tension 52.0±5.0 dyne/cm
Molar Volume 143.0±5.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.581
Molar Refractivity: 47.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 2.71
ACD/KOC (pH 5.5): 71.03
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 2.04
ACD/KOC (pH 7.4): 53.38
Polar Surface Area: 84 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 143.0±5.0 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) = 1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 434.26 (Adapted Stein & Brown method)
 Melting Pt (deg C): 181.89 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.79E-008 (Modified Grain method)
 Subcooled liquid VP: 1.2E-006 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): 3522
 log Kow used: 1.36 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1300 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.55E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.941E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.36 (KowWin est)
 Log Kaw used: -6.982 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.342
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6589
 Biowin2 (Non-Linear Model) : 0.5901
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7876 (weeks )
 Biowin4 (Primary Survey Model) : 3.5791 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2635
 Biowin6 (MITI Non-Linear Model): 0.1252
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7350
 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): 0.00016 Pa (1.2E-006 mm Hg)
 Log Koa (Koawin est ): 8.342
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0187 
 Octanol/air (Koa) model: 5.4E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.404 
 Mackay model : 0.6 
 Octanol/air (Koa) model: 0.0043 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 32.2259 E-12 cm3/molecule-sec
 Half-Life = 0.332 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.983 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 0.502 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 54.26
 Log Koc: 1.734 

 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 = 0.349 (BCF = 2.234)
 log Kow used: 1.36 (estimated)

 Volatilization from Water:
 Henry LC: 2.55E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.133E+005 hours (1.306E+004 days)
 Half-Life from Model Lake : 3.418E+006 hours (1.424E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.94 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.85 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 0.0905 7.58 1000 
 Water 31.8 360 1000 
 Soil 68.1 720 1000 
 Sediment 0.0707 3.24e+003 0 
 Persistence Time: 596 hr




 

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