Hydantoin C3H4N2O2 structure

C3H4N2O2 structure
Molecular Formula C3H4N2O2
Average mass 100.076 Da
Density 1.4±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 20.8±0.3 cm3
Polarizability 8.2±0.5 10-24cm3
Surface Tension 41.6±3.0 dyne/cm
Molar Volume 73.8±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.476
Molar Refractivity: 20.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.69
ACD/LogD (pH 5.5): -1.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.56
ACD/LogD (pH 7.4): -1.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.22
Polar Surface Area: 58 Å2
Polarizability: 8.2±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 73.8±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) = -1.14
 Log Kow (Exper. database match) = -1.69
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 353.00 (Adapted Stein & Brown method)
 Melting Pt (deg C): 141.38 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.25E-007 (Modified Grain method)
 MP (exp database): 220 deg C
 Subcooled liquid VP: 0.000112 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): 1.589e+005
 log Kow used: -1.69 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 41438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.57E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.666E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.69 (exp database)
 Log Kaw used: -7.193 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.503
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6999
 Biowin2 (Non-Linear Model) : 0.8303
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9780 (weeks )
 Biowin4 (Primary Survey Model) : 3.7033 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4341
 Biowin6 (MITI Non-Linear Model): 0.4683
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7161
 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): 0.0149 Pa (0.000112 mm Hg)
 Log Koa (Koawin est ): 5.503
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000201 
 Octanol/air (Koa) model: 7.82E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0072 
 Mackay model : 0.0158 
 Octanol/air (Koa) model: 6.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.8381 E-12 cm3/molecule-sec
 Half-Life = 2.787 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 33.441 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0115 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.266
 Log Koc: 0.514 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -1.69 (expkow database)

 Volatilization from Water:
 Henry LC: 1.57E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.731E+005 hours (1.554E+004 days)
 Half-Life from Model Lake : 4.07E+006 hours (1.696E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 0.0392 66.9 1000 
 Water 39.1 360 1000 
 Soil 60.8 720 1000 
 Sediment 0.0715 3.24e+003 0 
 Persistence Time: 576 hr




 

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