Ethyl 2-amino-1,2a,3-triazabenzo[cd]azulene-4-carboxylate C13H12N4O2 structure

C13H12N4O2 structure
Molecular Formula C13H12N4O2
Average mass 256.260 Da
Density 1.5±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 68.8±0.5 cm3
Polarizability 27.3±0.5 10-24cm3
Surface Tension 59.7±7.0 dyne/cm
Molar Volume 176.3±7.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.709
Molar Refractivity: 68.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.41
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 4.95
ACD/KOC (pH 7.4): 84.59
Polar Surface Area: 83 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 59.7±7.0 dyne/cm
Molar Volume: 176.3±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) = 1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 386.19 (Adapted Stein & Brown method)
 Melting Pt (deg C): 159.44 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.52E-007 (Modified Grain method)
 Subcooled liquid VP: 1.8E-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): 714.3
 log Kow used: 1.74 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 19284 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.21E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.550E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.74 (KowWin est)
 Log Kaw used: -9.306 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.046
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7997
 Biowin2 (Non-Linear Model) : 0.9692
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7731 (weeks )
 Biowin4 (Primary Survey Model) : 3.7070 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3743
 Biowin6 (MITI Non-Linear Model): 0.1377
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5867
 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): 0.0024 Pa (1.8E-005 mm Hg)
 Log Koa (Koawin est ): 11.046
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00125 
 Octanol/air (Koa) model: 0.0273 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0432 
 Mackay model : 0.0909 
 Octanol/air (Koa) model: 0.686 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 206.9715 E-12 cm3/molecule-sec
 Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.620 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.620000 E-17 cm3/molecule-sec
 Half-Life = 0.707 Days (at 7E11 mol/cm3)
 Half-Life = 16.978 Hrs
 Fraction sorbed to airborne particulates (phi): 0.0671 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4151
 Log Koc: 3.618 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 5.843E-003 L/mol-sec
 Kb Half-Life at pH 8: 3.759 years 
 Kb Half-Life at pH 7: 37.592 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.639 (BCF = 4.356)
 log Kow used: 1.74 (estimated)

 Volatilization from Water:
 Henry LC: 1.21E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.746E+007 hours (3.227E+006 days)
 Half-Life from Model Lake : 8.45E+008 hours (3.521E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 2.07 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.97 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 0.000256 1.16 1000 
 Water 26 360 1000 
 Soil 74 720 1000 
 Sediment 0.0721 3.24e+003 0 
 Persistence Time: 679 hr




 

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