forchlorfenuron C12H10ClN3O structure

C12H10ClN3O structure
Molecular Formula C12H10ClN3O
Average mass 247.680 Da
Density 1.4±0.1 g/cm3
Boiling Point 308.4±27.0 °C at 760 mmHg
Flash Point 140.3±23.7 °C
Molar Refractivity 68.1±0.3 cm3
Polarizability 27.0±0.5 10-24cm3
Surface Tension 64.2±3.0 dyne/cm
Molar Volume 175.0±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 308.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 140.3±23.7 °C
Index of Refraction: 1.705
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 108.46
ACD/KOC (pH 5.5): 996.46
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 108.45
ACD/KOC (pH 7.4): 996.30
Polar Surface Area: 54 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 64.2±3.0 dyne/cm
Molar Volume: 175.0±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) = 2.42
 Log Kow (Exper. database match) = 3.20
 Exper. Ref: Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 402.62 (Adapted Stein & Brown method)
 Melting Pt (deg C): 163.62 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.47E-007 (Modified Grain method)
 MP (exp database): 167 deg C
 VP (exp database): 3.45E-10 mm Hg at 25 deg C
 Subcooled liquid VP: 8.75E-009 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): 45.08
 log Kow used: 3.20 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 39 mg/L (21 deg C)
 Exper. Ref: TOMLIN,C (1994); pH 6.4

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 24.09 mg/L
 Wat Sol (Exper. database match) = 39.00
 Exper. Ref: TOMLIN,C (1994); pH 6.4

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.80E-012 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 2.88E-12 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.786E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.20 (exp database)
 Log Kaw used: -9.929 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 13.129
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4207
 Biowin2 (Non-Linear Model) : 0.0860
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2531 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3112 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0137
 Biowin6 (MITI Non-Linear Model): 0.0128
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5296
 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): 1.17E-006 Pa (8.75E-009 mm Hg)
 Log Koa (Koawin est ): 13.129
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.57 
 Octanol/air (Koa) model: 3.3 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.989 
 Mackay model : 0.995 
 Octanol/air (Koa) model: 0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 48.3522 E-12 cm3/molecule-sec
 Half-Life = 0.221 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.655 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2014
 Log Koc: 3.304 

 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 = 1.764 (BCF = 58.08)
 log Kow used: 3.20 (expkow database)

 Volatilization from Water:
 Henry LC: 2.88E-012 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 3.199E+008 hours (1.333E+007 days)
 Half-Life from Model Lake : 3.49E+009 hours (1.454E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 7.80 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 7.66 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 2.51e-005 5.31 1000 
 Water 12.2 900 1000 
 Soil 87.4 1.8e+003 1000 
 Sediment 0.438 8.1e+003 0 
 Persistence Time: 1.81e+003 hr


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