2,6-di-iso-propylphenyl isocyanate C13H17NO structure

C13H17NO structure
Molecular Formula C13H17NO
Average mass 203.280 Da
Density 1.0±0.1 g/cm3
Boiling Point 247.2±0.0 °C at 760 mmHg
Flash Point 107.2±0.0 °C
Molar Refractivity 63.1±0.5 cm3
Polarizability 25.0±0.5 10-24cm3
Surface Tension 30.2±7.0 dyne/cm
Molar Volume 211.9±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      22-26-37/38-41-42 Alfa Aesar L10613
      23-26-28-36/37/39-45 Alfa Aesar L10613
      6.1 Alfa Aesar L10613
      Danger Alfa Aesar L10613
      Danger Biosynth W-107065
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar L10613
      GHS05; GHS06; GHS08 Biosynth W-107065
      GHS07; GHS09 Novochemy
      H302; H315; H317; H318; H330; H334; H335 Biosynth W-107065
      H304; H332 Novochemy
      H330-H334-H318-H302-H315-H335 Alfa Aesar L10613
      HIGHLY TOXIC Alfa Aesar L10613
      P260; P280; P284; P305+P351+P338; P310 Biosynth W-107065
      P260-P304+P340-P305+P351+P338-P320-P330-P405-P501a Alfa Aesar L10613
      P309+P311; P211; P242 Novochemy
      R22 Novochemy
      Very Toxic/Harmful/Irritant/Corrosive/Lachrymatory/Moisture Sensitive/Keep Cold/Store under Argon SynQuest 4749-1-03, 80413
      Warning Novochemy

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

Density: 1.0±0.1 g/cm3
Boiling Point: 247.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 107.2±0.0 °C
Index of Refraction: 1.507
Molar Refractivity: 63.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2467.11
ACD/KOC (pH 5.5): 9326.62
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2467.11
ACD/KOC (pH 7.4): 9326.62
Polar Surface Area: 29 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 30.2±7.0 dyne/cm
Molar Volume: 211.9±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) = 5.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 251.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.025 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.8374
log Kow used: 5.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.8703 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.80E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 7.986E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.50 (KowWin est)
Log Kaw used: -1.444 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.944
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7601
Biowin2 (Non-Linear Model) : 0.7818
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6002 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4174 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1142
Biowin6 (MITI Non-Linear Model): 0.0847
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0688
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): 3.27 Pa (0.0245 mm Hg)
Log Koa (Koawin est ): 6.944
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.18E-007 
Octanol/air (Koa) model: 2.16E-006 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.32E-005 
Mackay model : 7.35E-005 
Octanol/air (Koa) model: 0.000173 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.5884 E-12 cm3/molecule-sec
Half-Life = 0.645 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.737 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 5.33E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.427E+004
Log Koc: 4.385 
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 = 3.539 (BCF = 3458)
log Kow used: 5.51 (estimated)
Volatilization from Water:
Henry LC: 0.00088 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.404 hours
Half-Life from Model Lake : 145.8 hours (6.074 days)
Removal In Wastewater Treatment:
Total removal: 88.83 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 85.99 percent
Total to Air: 2.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.575 15.5 1000 
Water 5.56 900 1000 
Soil 58.3 1.8e+003 1000 
Sediment 35.5 8.1e+003 0 
Persistence Time: 1.48e+003 hr

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