ChemSpider 2D Image | 2,6-di-iso-propylphenyl isocyanate | C13H17NO

2,6-di-iso-propylphenyl isocyanate

  • Molecular FormulaC13H17NO
  • Average mass203.280 Da
  • Monoisotopic mass203.131012 Da
  • ChemSpider ID83293

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,6-di-iso-propylphenyl isocyanate
28178-42-9 [RN]
2-Isocyanato-1,3-diisopropylbenzene [ACD/IUPAC Name]
2-Isocyanato-1,3-diisopropylbenzène [French] [ACD/IUPAC Name]
2-Isocyanato-1,3-diisopropylbenzol [German] [ACD/IUPAC Name]
Benzene, 2-isocyanato-1,3-bis(1-methylethyl)- [ACD/Index Name]
[28178-42-9] [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2645721 [DBID]
MFCD00008882 [DBID]
NSC 174502 [DBID]
ZINC00152298 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-35529]
    • Safety:

      20/21/22 Novochemy [NC-35529]
      20/21/36/37/39 Novochemy [NC-35529]
      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: POISON, irritates skin, eyes, lungs Alfa Aesar L10613
      GHS07; GHS09 Novochemy [NC-35529]
      H304; H332 Novochemy [NC-35529]
      H330-H334-H318-H302-H315-H335 Alfa Aesar L10613
      HIGHLY TOXIC Alfa Aesar L10613
      P260-P304+P340-P305+P351+P338-P320-P330-P405-P501a Alfa Aesar L10613
      P309+P311; P211; P242 Novochemy [NC-35529]
      R22 Novochemy [NC-35529]
      Very Toxic/Harmful/Irritant/Corrosive/Lachrymatory/Moisture Sensitive/Keep Cold/Store under Argon SynQuest 4749-1-03, 80413
      Warning Novochemy [NC-35529]

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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