ChemSpider 2D Image | Cyclopentylisocyanate | C6H9NO

Cyclopentylisocyanate

  • Molecular FormulaC6H9NO
  • Average mass111.142 Da
  • Monoisotopic mass111.068413 Da
  • ChemSpider ID558643

More details:






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

cyclopentane, isocyanato- [ACD/Index Name]
Cyclopentylisocyanate
Isocyanatocyclopentan [German] [ACD/IUPAC Name]
Isocyanatocyclopentane [ACD/IUPAC Name]
Isocyanatocyclopentane [French] [ACD/IUPAC Name]
4747-71-1 [RN]
AC1LD7DA
ACMC-1ASPA
cyclopentanisocyanate
cyclopentyl isocyanate
More...

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

516589_ALDRICH [DBID]
MFCD02093695 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 143.5±9.0 °C at 760 mmHg
Vapour Pressure: 5.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.1±3.0 kJ/mol
Flash Point: 42.2±21.3 °C
Index of Refraction: 1.529
Molar Refractivity: 31.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.95
ACD/KOC (pH 5.5): 396.68
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.95
ACD/KOC (pH 7.4): 396.68
Polar Surface Area: 29 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 39.7±7.0 dyne/cm
Molar Volume: 102.2±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  695.7
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2774.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.732E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -1.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6946
   Biowin2 (Non-Linear Model)     :   0.8070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9536  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4728
   Biowin6 (MITI Non-Linear Model):   0.5334
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3955
 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):  565 Pa (4.24 mm Hg)
  Log Koa (Koawin est  ): 3.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31E-009 
       Octanol/air (Koa) model:  1.72E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.92E-007 
       Mackay model           :  4.25E-007 
       Octanol/air (Koa) model:  1.37E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4958 E-12 cm3/molecule-sec
      Half-Life =     1.946 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.354 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.08E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 1.275 (BCF = 18.83)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.00127 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.562  hours
    Half-Life from Model Lake :      105.4  hours   (4.393 days)

 Removal In Wastewater Treatment:
    Total removal:              36.21  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.46  percent
    Total to Air:               33.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.3            46.7         1000       
   Water     29              360          1000       
   Soil      59.5            720          1000       
   Sediment  0.223           3.24e+003    0          
     Persistence Time: 237 hr




                    

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