1-Isocyanatobutane C5H9NO structure

C5H9NO structure
Molecular Formula C5H9NO
Average mass 99.131 Da
Density 0.9±0.1 g/cm3
Boiling Point 115.0±0.0 °C at 760 mmHg
Flash Point 17.8±0.0 °C
Molar Refractivity 29.3±0.5 cm3
Polarizability 11.6±0.5 10-24cm3
Surface Tension 29.7±7.0 dyne/cm
Molar Volume 113.7±7.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 115.0±0.0 °C at 760 mmHg
Vapour Pressure: 19.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.3±3.0 kJ/mol
Flash Point: 17.8±0.0 °C
Index of Refraction: 1.429
Molar Refractivity: 29.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.12
ACD/KOC (pH 5.5): 417.05
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.12
ACD/KOC (pH 7.4): 417.05
Polar Surface Area: 29 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 29.7±7.0 dyne/cm
Molar Volume: 113.7±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) = 2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 116.03 (Adapted Stein & Brown method)
 Melting Pt (deg C): -39.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 19.5 (Mean VP of Antoine & Grain methods)
 MP (exp database): <-70 deg C
 BP (exp database): 115 deg C
 VP (exp database): 1.76E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1383
 log Kow used: 2.26 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2056.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.17E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.839E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.26 (KowWin est)
 Log Kaw used: -1.052 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.312
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8088
 Biowin2 (Non-Linear Model) : 0.9691
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2784 (days-weeks )
 Biowin4 (Primary Survey Model) : 3.9738 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5659
 Biowin6 (MITI Non-Linear Model): 0.7255
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5168
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.35E+003 Pa (17.6 mm Hg)
 Log Koa (Koawin est ): 3.312
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.28E-009 
 Octanol/air (Koa) model: 5.04E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.62E-008 
 Mackay model : 1.02E-007 
 Octanol/air (Koa) model: 4.03E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.8780 E-12 cm3/molecule-sec
 Half-Life = 2.758 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 33.098 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.42E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 274.7
 Log Koc: 2.439 

 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 = 1.040 (BCF = 10.96)
 log Kow used: 2.26 (estimated)

 Volatilization from Water:
 Henry LC: 0.00217 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.285 hours
 Half-Life from Model Lake : 97.5 hours (4.062 days)

 Removal In Wastewater Treatment:
 Total removal: 47.65 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 1.64 percent
 Total to Air: 45.96 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 23.6 66.2 1000 
 Water 36.8 208 1000 
 Soil 39.4 416 1000 
 Sediment 0.157 1.87e+003 0 
 Persistence Time: 141 hr


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