ChemSpider 2D Image | (1R,5R)-5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane | C12H18N2O2

(1R,5R)-5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

  • Molecular FormulaC12H18N2O2
  • Average mass222.283 Da
  • Monoisotopic mass222.136826 Da
  • ChemSpider ID10310175

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,5R)-5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexan [German] [ACD/IUPAC Name]
(1R,5R)-5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane [ACD/IUPAC Name]
(1R,5R)-5-Isocyanato-1-(isocyanatométhyl)-1,3,3-triméthylcyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-, (1R,5R)- [ACD/Index Name]
223-861-6 [EINECS]
4098-71-9 [RN]
Isophorone diisocyanate
UNII-43B0856528

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.0 g/cm3
Boiling Point: 286.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 52.6±0.0 kJ/mol
Flash Point: 116.0±0.0 °C
Index of Refraction: 1.520
Molar Refractivity: 63.6±0.0 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2077.62
ACD/KOC (pH 5.5): 8247.27
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2077.62
ACD/KOC (pH 7.4): 8247.27
Polar Surface Area: 59 Å2
Polarizability: 25.2±0.0 10-24cm3
Surface Tension: 38.3±0.0 dyne/cm
Molar Volume: 209.4±0.0 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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00113  (Modified Grain method)
    BP  (exp database):  158-159 @ 15 mm Hg deg C
    Subcooled liquid VP: 0.00438 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):  2.928
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.129E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -2.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2739
   Biowin2 (Non-Linear Model)     :   0.0267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2837  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2201  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3083
   Biowin6 (MITI Non-Linear Model):   0.1165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3657
 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):  0.584 Pa (0.00438 mm Hg)
  Log Koa (Koawin est  ): 7.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.14E-006 
       Octanol/air (Koa) model:  5.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000186 
       Mackay model           :  0.000411 
       Octanol/air (Koa) model:  0.000411 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8248 E-12 cm3/molecule-sec
      Half-Life =     1.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000298 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.645E+004
      Log Koc:  4.562 

 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 = 2.959 (BCF = 909.8)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.81  hours
    Half-Life from Model Lake :      286.6  hours   (11.94 days)

 Removal In Wastewater Treatment:
    Total removal:              68.73  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    67.18  percent
    Total to Air:                0.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.984           29.1         1000       
   Water     11.6            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  15.4            8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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