ChemSpider 2D Image | MFCD00129947 | C10H14N2O2

MFCD00129947

  • Molecular FormulaC10H14N2O2
  • Average mass194.230 Da
  • Monoisotopic mass194.105530 Da
  • ChemSpider ID48029

More details:

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

1,3-Bis(isocyanatomethyl)cyclohexan [German] [ACD/IUPAC Name]
1,3-Bis(isocyanatomethyl)cyclohexane [ACD/IUPAC Name]
1,3-Bis(isocyanatométhyl)cyclohexane [French] [ACD/IUPAC Name]
1,3-BIS(ISOCYANATOMETHYL)CYCLOHEXANE, CIS-
1,3-BIS(ISOCYANATOMETHYL)CYCLOHEXANE, TRANS-
1?3-Bis(isocyanatomethyl)cyclohexane
38661-72-2 [RN]
Cyclohexane, 1,3-bis(isocyanatomethyl)- [ACD/Index Name]
MFCD00129947
[3-(isocyanatomethyl)cyclohexyl]methanisocyanate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

405949_ALDRICH [DBID]
650E1G80M0 [DBID]
98W6RW0208 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 294.4±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.4±3.0 kJ/mol
    Flash Point: 119.5±25.2 °C
    Index of Refraction: 1.551
    Molar Refractivity: 53.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 209.60
    ACD/KOC (pH 5.5): 1596.81
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 209.60
    ACD/KOC (pH 7.4): 1596.81
    Polar Surface Area: 59 Å2
    Polarizability: 21.4±0.5 10-24cm3
    Surface Tension: 44.5±7.0 dyne/cm
    Molar Volume: 169.0±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00274  (Modified Grain method)
    Subcooled liquid VP: 0.00757 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):  21.09
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.320E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -2.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6551
   Biowin2 (Non-Linear Model)     :   0.5623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7699  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3369
   Biowin6 (MITI Non-Linear Model):   0.1772
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4869
 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):  1.01 Pa (0.00757 mm Hg)
  Log Koa (Koawin est  ): 6.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97E-006 
       Octanol/air (Koa) model:  1.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000107 
       Mackay model           :  0.000238 
       Octanol/air (Koa) model:  0.000107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1700 E-12 cm3/molecule-sec
      Half-Life =     0.705 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.461 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.875E+004
      Log Koc:  4.273 

 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 = 2.317 (BCF = 207.6)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       23.3  hours
    Half-Life from Model Lake :        371  hours   (15.46 days)

 Removal In Wastewater Treatment:
    Total removal:              27.79  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.05  percent
    Total to Air:                1.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.53            16.9         1000       
   Water     22.1            360          1000       
   Soil      74              720          1000       
   Sediment  2.37            3.24e+003    0          
     Persistence Time: 466 hr

    Click to predict properties on the Chemicalize site


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