ChemSpider 2D Image | 1-Adamantylisocyanate | C11H15NO

1-Adamantylisocyanate

  • Molecular FormulaC11H15NO
  • Average mass177.243 Da
  • Monoisotopic mass177.115356 Da
  • ChemSpider ID1552713

More details:






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

1-Adamantyl isocyanate
1-Adamantylisocyanate
1-Isocyanatoadamantan [German] [ACD/IUPAC Name]
1-Isocyanatoadamantane [ACD/IUPAC Name]
1-Isocyanatoadamantane [French] [ACD/IUPAC Name]
Adamantane, 1-isocyanato-
Tricyclo[3.3.1.13,7]decane, 1-isocyanato- [ACD/Index Name]
166984-07-2 [RN]
1-Isocyanato-adamantane
1-isocyanatotricyclo[3.3.1.13,7]decane
More...

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

375063_ALDRICH [DBID]
MFCD00134405 [DBID]
ZINC02504699 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 247.1±9.0 °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: 88.5±21.3 °C
Index of Refraction: 1.687
Molar Refractivity: 50.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 286.60
ACD/KOC (pH 5.5): 1997.69
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 286.60
ACD/KOC (pH 7.4): 1997.69
Polar Surface Area: 29 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 53.2±7.0 dyne/cm
Molar Volume: 131.4±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0354  (Modified Grain method)
    Subcooled liquid VP: 0.0534 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):  29.08
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.381 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.839E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -1.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4792
   Biowin2 (Non-Linear Model)     :   0.2259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5954  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4081
   Biowin6 (MITI Non-Linear Model):   0.2384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0999
 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):  7.12 Pa (0.0534 mm Hg)
  Log Koa (Koawin est  ): 5.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E-007 
       Octanol/air (Koa) model:  4.17E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.52E-005 
       Mackay model           :  3.37E-005 
       Octanol/air (Koa) model:  3.33E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3085 E-12 cm3/molecule-sec
      Half-Life =     0.554 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.647 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.45E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9353
      Log Koc:  3.971 

 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 = 2.267 (BCF = 184.9)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.00102 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.123  hours
    Half-Life from Model Lake :      134.8  hours   (5.616 days)

 Removal In Wastewater Treatment:
    Total removal:              44.18  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    20.65  percent
    Total to Air:               23.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.04            13.3         1000       
   Water     10.4            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.72            8.1e+003     0          
     Persistence Time: 856 hr




                    

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