MK-212 C8H11ClN4 structure

C8H11ClN4 structure
Molecular Formula C8H11ClN4
Average mass 198.653 Da
Density 1.3±0.1 g/cm3
Boiling Point 364.1±42.0 °C at 760 mmHg
Flash Point 174.0±27.9 °C
Molar Refractivity 50.9±0.3 cm3
Polarizability 20.2±0.5 10-24cm3
Surface Tension 51.0±3.0 dyne/cm
Molar Volume 156.1±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 364.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 174.0±27.9 °C
Index of Refraction: 1.565
Molar Refractivity: 50.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): -1.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.38
Polar Surface Area: 41 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 156.1±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) = 0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 311.81 (Adapted Stein & Brown method)
 Melting Pt (deg C): 116.22 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00013 (Modified Grain method)
 Subcooled liquid VP: 0.00104 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): 6.431e+004
 log Kow used: 0.99 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.87E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.284E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.99 (KowWin est)
 Log Kaw used: -7.931 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.921
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4191
 Biowin2 (Non-Linear Model) : 0.0502
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3232 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.1511 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1711
 Biowin6 (MITI Non-Linear Model): 0.0334
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.1347
 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): 0.139 Pa (0.00104 mm Hg)
 Log Koa (Koawin est ): 8.921
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.16E-005 
 Octanol/air (Koa) model: 0.000205 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000781 
 Mackay model : 0.00173 
 Octanol/air (Koa) model: 0.0161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 117.8971 E-12 cm3/molecule-sec
 Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.089 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00125 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 58.41
 Log Koc: 1.767 

 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: 0.99 (estimated)

 Volatilization from Water:
 Henry LC: 2.87E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.875E+006 hours (1.198E+005 days)
 Half-Life from Model Lake : 3.137E+007 hours (1.307E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 1.89 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.79 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 0.00364 2.18 1000 
 Water 40.9 900 1000 
 Soil 59 1.8e+003 1000 
 Sediment 0.0862 8.1e+003 0 
 Persistence Time: 1.04e+003 hr




 

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