4,4′-Methylenediphenylene diisocyanate C15H10N2O2 structure

C15H10N2O2 structure
Molecular Formula C15H10N2O2
Average mass 250.252 Da
Density 1.1±0.1 g/cm3
Boiling Point 373.4±35.0 °C at 760 mmHg
Flash Point 154.0±31.3 °C
Molar Refractivity 74.4±0.5 cm3
Polarizability 29.5±0.5 10-24cm3
Surface Tension 45.7±7.0 dyne/cm
Molar Volume 221.1±7.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 373.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 154.0±31.3 °C
Index of Refraction: 1.588
Molar Refractivity: 74.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1940.58
ACD/KOC (pH 5.5): 7854.14
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1940.58
ACD/KOC (pH 7.4): 7854.14
Polar Surface Area: 59 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 45.7±7.0 dyne/cm
Molar Volume: 221.1±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) = 5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 338.48 (Adapted Stein & Brown method)
 Melting Pt (deg C): 98.71 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000189 (Modified Grain method)
 MP (exp database): 38 deg C
 BP (exp database): 196 @ 0.7 mm Hg deg C
 VP (exp database): 5.00E-06 mm Hg at 25 deg C
 Subcooled liquid VP: 6.72E-006 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): 0.8288
 log Kow used: 5.22 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.836 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.95E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.509E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.22 (KowWin est)
 Log Kaw used: -4.437 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.657
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6831
 Biowin2 (Non-Linear Model) : 0.5080
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5713 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4181 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0223
 Biowin6 (MITI Non-Linear Model): 0.0206
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0491
 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): 0.000896 Pa (6.72E-006 mm Hg)
 Log Koa (Koawin est ): 9.657
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00335 
 Octanol/air (Koa) model: 0.00111 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.108 
 Mackay model : 0.211 
 Octanol/air (Koa) model: 0.0818 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.5639 E-12 cm3/molecule-sec
 Half-Life = 0.925 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.099 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.16 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.762E+005
 Log Koc: 5.575 

 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 = 3.316 (BCF = 2070)
 log Kow used: 5.22 (estimated)

 Volatilization from Water:
 Henry LC: 8.95E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1036 hours (43.19 days)
 Half-Life from Model Lake : 1.144E+004 hours (476.7 days)

 Removal In Wastewater Treatment:
 Total removal: 83.56 percent
 Total biodegradation: 0.72 percent
 Total sludge adsorption: 82.83 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.452 22.2 1000 
 Water 9.47 900 1000 
 Soil 55.5 1.8e+003 1000 
 Sediment 34.6 8.1e+003 0 
 Persistence Time: 1.66e+003 hr




 

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