1,1-Dicyclohexylurea C13H24N2O structure

C13H24N2O structure
Molecular Formula C13H24N2O
Average mass 224.342 Da
Density 1.0±0.1 g/cm3
Boiling Point 351.0±25.0 °C at 760 mmHg
Flash Point 166.1±23.2 °C
Molar Refractivity 65.7±0.4 cm3
Polarizability 26.1±0.5 10-24cm3
Surface Tension 43.0±5.0 dyne/cm
Molar Volume 214.3±5.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 351.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 166.1±23.2 °C
Index of Refraction: 1.526
Molar Refractivity: 65.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 125.45
ACD/KOC (pH 5.5): 1105.84
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 125.45
ACD/KOC (pH 7.4): 1105.84
Polar Surface Area: 46 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 43.0±5.0 dyne/cm
Molar Volume: 214.3±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) = 3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 362.30 (Adapted Stein & Brown method)
 Melting Pt (deg C): 122.56 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.21E-006 (Modified Grain method)
 Subcooled liquid VP: 6.73E-005 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): 24.39
 log Kow used: 3.66 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 365.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.81E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.726E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.66 (KowWin est)
 Log Kaw used: -6.624 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.284
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6407
 Biowin2 (Non-Linear Model) : 0.4559
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7034 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5241 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2669
 Biowin6 (MITI Non-Linear Model): 0.1365
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2851
 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): 0.00897 Pa (6.73E-005 mm Hg)
 Log Koa (Koawin est ): 10.284
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000334 
 Octanol/air (Koa) model: 0.00472 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0119 
 Mackay model : 0.026 
 Octanol/air (Koa) model: 0.274 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 40.1977 E-12 cm3/molecule-sec
 Half-Life = 0.266 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.193 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.019 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 157.8
 Log Koc: 2.198 

 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 = 2.119 (BCF = 131.5)
 log Kow used: 3.66 (estimated)

 Volatilization from Water:
 Henry LC: 5.81E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.509E+005 hours (6289 days)
 Half-Life from Model Lake : 1.647E+006 hours (6.861E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 17.21 percent
 Total biodegradation: 0.22 percent
 Total sludge adsorption: 17.00 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 0.0369 6.39 1000 
 Water 12.3 900 1000 
 Soil 86.4 1.8e+003 1000 
 Sediment 1.3 8.1e+003 0 
 Persistence Time: 1.68e+003 hr




 

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