cribrostatin 6 C15H14N2O3 structure

C15H14N2O3 structure
Molecular Formula C15H14N2O3
Average mass 270.283 Da
Density 1.3±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 73.6±0.5 cm3
Polarizability 29.2±0.5 10-24cm3
Surface Tension 47.2±7.0 dyne/cm
Molar Volume 202.5±7.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.647
Molar Refractivity: 73.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 16.47
ACD/KOC (pH 5.5): 246.73
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.36
ACD/KOC (pH 7.4): 290.03
Polar Surface Area: 61 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 202.5±7.0 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) = 2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 463.48 (Adapted Stein & Brown method)
 Melting Pt (deg C): 195.54 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.65E-009 (Modified Grain method)
 Subcooled liquid VP: 2.27E-007 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): 195.8
 log Kow used: 2.30 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 189.42 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ethers
 Quinone/Hydroquinone
 Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.25E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.630E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.30 (KowWin est)
 Log Kaw used: -12.292 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.592
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3398
 Biowin2 (Non-Linear Model) : 0.0101
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4734 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3351 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2613
 Biowin6 (MITI Non-Linear Model): 0.0703
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.9962
 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): 3.03E-005 Pa (2.27E-007 mm Hg)
 Log Koa (Koawin est ): 14.592
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0991 
 Octanol/air (Koa) model: 95.9 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.782 
 Mackay model : 0.888 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 48.7082 E-12 cm3/molecule-sec
 Half-Life = 0.220 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.635 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
 Half-Life = 0.109 Days (at 7E11 mol/cm3)
 Half-Life = 2.619 Hrs
 Fraction sorbed to airborne particulates (phi): 0.835 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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 = 0.235 (BCF = 1.717)
 log Kow used: 2.30 (estimated)

 Volatilization from Water:
 Henry LC: 1.25E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.7E+010 hours (3.209E+009 days)
 Half-Life from Model Lake : 8.401E+011 hours (3.5E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 2.64 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.54 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 6.61e-007 1.75 1000 
 Water 18.3 900 1000 
 Soil 81.6 1.8e+003 1000 
 Sediment 0.107 8.1e+003 0 
 Persistence Time: 1.57e+003 hr




 

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