1-Methyl-4-nitro-1H-imidazole-5-thiol C4H5N3O2S structure

C4H5N3O2S structure
Molecular Formula C4H5N3O2S
Average mass 159.166 Da
Density 1.6±0.1 g/cm3
Boiling Point 391.3±27.0 °C at 760 mmHg
Flash Point 190.4±23.7 °C
Molar Refractivity 38.2±0.5 cm3
Polarizability 15.2±0.5 10-24cm3
Surface Tension 64.4±7.0 dyne/cm
Molar Volume 96.9±7.0 cm3

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

Density: 1.6±0.1 g/cm3
Boiling Point: 391.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 190.4±23.7 °C
Index of Refraction: 1.719
Molar Refractivity: 38.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.47
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.43
ACD/LogD (pH 7.4): -1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.13
Polar Surface Area: 102 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 64.4±7.0 dyne/cm
Molar Volume: 96.9±7.0 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) = 1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 327.91 (Adapted Stein & Brown method)
 Melting Pt (deg C): 110.99 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.25E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000438 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): 3133
 log Kow used: 1.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7168.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.06E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.178E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.12 (KowWin est)
 Log Kaw used: -5.903 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.023
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3667
 Biowin2 (Non-Linear Model) : 0.1468
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6779 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5097 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0597
 Biowin6 (MITI Non-Linear Model): 0.0130
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4470
 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): 0.0584 Pa (0.000438 mm Hg)
 Log Koa (Koawin est ): 7.023
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.14E-005 
 Octanol/air (Koa) model: 2.59E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00185 
 Mackay model : 0.00409 
 Octanol/air (Koa) model: 0.000207 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.5634 E-12 cm3/molecule-sec
 Half-Life = 4.173 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 50.071 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00297 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 30.65
 Log Koc: 1.486 

 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 = 0.159 (BCF = 1.443)
 log Kow used: 1.12 (estimated)

 Volatilization from Water:
 Henry LC: 3.06E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.414E+004 hours (1006 days)
 Half-Life from Model Lake : 2.634E+005 hours (1.098E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.90 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.81 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 0.36 100 1000 
 Water 40.1 900 1000 
 Soil 59.5 1.8e+003 1000 
 Sediment 0.0871 8.1e+003 0 
 Persistence Time: 1e+003 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Anna

Would you like to get such a paper? How about receiving a customized one?

Check it out