ChemSpider 2D Image | 1-Isocyanatopentane | C6H11NO

1-Isocyanatopentane

  • Molecular FormulaC6H11NO
  • Average mass113.158 Da
  • Monoisotopic mass113.084061 Da
  • ChemSpider ID178519

More details:






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

1-Isocyanatopentan [German] [ACD/IUPAC Name]
1-Isocyanatopentane [ACD/IUPAC Name]
1-Isocyanatopentane [French] [ACD/IUPAC Name]
1-Pentyl isocyanate
Pentane, 1-isocyanato- [ACD/Index Name]
1-isocyanato-Pentane
1-pentyl isocyanate, 97%
3954-13-0 [RN]
http:////www.amadischem.com/proen/560936/
MFCD00144846 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

389951_ALDRICH [DBID]
ZINC02516945 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 126.4±3.0 °C at 760 mmHg
Vapour Pressure: 14.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.9±3.0 kJ/mol
Flash Point: 33.8±9.4 °C
Index of Refraction: 1.435
Molar Refractivity: 33.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.81
ACD/KOC (pH 5.5): 884.41
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.81
ACD/KOC (pH 7.4): 884.41
Polar Surface Area: 29 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 30.0±7.0 dyne/cm
Molar Volume: 129.9±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  138.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  475.1
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  681.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.087E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -0.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8021
   Biowin2 (Non-Linear Model)     :   0.9625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2474  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9535  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5736
   Biowin6 (MITI Non-Linear Model):   0.7303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5427
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  816 Pa (6.12 mm Hg)
  Log Koa (Koawin est  ): 3.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68E-009 
       Octanol/air (Koa) model:  1.17E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.33E-007 
       Mackay model           :  2.94E-007 
       Octanol/air (Koa) model:  9.38E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2910 E-12 cm3/molecule-sec
      Half-Life =     2.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.13E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.7
      Log Koc:  2.705 

 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 = 1.418 (BCF = 26.18)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  0.00288 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.302  hours
    Half-Life from Model Lake :      103.4  hours   (4.308 days)

 Removal In Wastewater Treatment:
    Total removal:              54.72  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     2.66  percent
    Total to Air:               51.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14.1            48.5         1000       
   Water     31.6            360          1000       
   Soil      53.9            720          1000       
   Sediment  0.336           3.24e+003    0          
     Persistence Time: 205 hr




                    

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