1,3-Diphenylurea C13H12N2O structure

C13H12N2O structure
Molecular Formula C13H12N2O
Average mass 212.247 Da
Density 1.3±0.1 g/cm3
Boiling Point 262.0±9.0 °C at 760 mmHg
Flash Point 91.1±18.9 °C
Molar Refractivity 65.1±0.3 cm3
Polarizability 25.8±0.5 10-24cm3
Surface Tension 56.4±3.0 dyne/cm
Molar Volume 169.9±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 262.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 91.1±18.9 °C
Index of Refraction: 1.692
Molar Refractivity: 65.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.49
ACD/KOC (pH 5.5): 826.26
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.49
ACD/KOC (pH 7.4): 826.25
Polar Surface Area: 41 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 169.9±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) = 2.97
 Log Kow (Exper. database match) = 3.00
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 378.49 (Adapted Stein & Brown method)
 Melting Pt (deg C): 137.92 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.98E-005 (Modified Grain method)
 MP (exp database): 239 deg C
 BP (exp database): 262 deg C
 VP (exp database): 7.53E-06 mm Hg at 25 deg C
 Subcooled liquid VP: 0.000985 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): 103.7
 log Kow used: 3.00 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 150 mg/L ( deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
 Water Sol (Exper. database match) = 150 mg/L (20 deg C)
 Exper. Ref: STEPHEN,H & STEPHEN,T (1963)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.947 mg/L
 Wat Sol (Exper. database match) = 150.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
 Wat Sol (Exper. database match) = 150.00
 Exper. Ref: STEPHEN,H & STEPHEN,T (1963)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics
 Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.11E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.880E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.00 (exp database)
 Log Kaw used: -8.343 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.343
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9027
 Biowin2 (Non-Linear Model) : 0.9732
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7741 (weeks )
 Biowin4 (Primary Survey Model) : 3.5513 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1629
 Biowin6 (MITI Non-Linear Model): 0.0831
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3181
 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): 0.131 Pa (0.000985 mm Hg)
 Log Koa (Koawin est ): 11.343
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.28E-005 
 Octanol/air (Koa) model: 0.0541 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000824 
 Mackay model : 0.00182 
 Octanol/air (Koa) model: 0.812 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 85.3159 E-12 cm3/molecule-sec
 Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.504 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00132 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1244
 Log Koc: 3.095 

 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 = 1.610 (BCF = 40.74)
 log Kow used: 3.00 (expkow database)

 Volatilization from Water:
 Henry LC: 1.11E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.684E+006 hours (3.202E+005 days)
 Half-Life from Model Lake : 8.383E+007 hours (3.493E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 5.69 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 5.57 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 0.00194 3.01 1000 
 Water 16.9 360 1000 
 Soil 82.8 720 1000 
 Sediment 0.283 3.24e+003 0 
 Persistence Time: 771 hr




 

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