ChemSpider 2D Image | 4-sec-Butylphenyl isocyanate | C11H13NO

4-sec-Butylphenyl isocyanate

  • Molecular FormulaC11H13NO
  • Average mass175.227 Da
  • Monoisotopic mass175.099716 Da
  • ChemSpider ID3378869

More details:

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

1-(butan-2-yl)-4-isocyanatobenzene
1-ISOCYANATO-4-(SEC-BUTYL)BENZENE
1-sec-Butyl-4-isocyanatobenzene [ACD/IUPAC Name]
1-sec-Butyl-4-isocyanatobenzène [French] [ACD/IUPAC Name]
1-sec-Butyl-4-isocyanatobenzol [German] [ACD/IUPAC Name]
480439-26-7 [RN]
4-sec-Butylphenyl isocyanate
Benzene, 1-isocyanato-4-(1-methylpropyl)- [ACD/Index Name]
1-butan-2-yl-4-isocyanatobenzene
4-SEC-BUTYLPHENYLISOCYANATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03701601 [DBID]
569135_ALDRICH [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 235.8±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.3±3.0 kJ/mol
    Flash Point: 83.7±24.1 °C
    Index of Refraction: 1.510
    Molar Refractivity: 54.2±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 718.35
    ACD/KOC (pH 5.5): 3856.28
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 718.35
    ACD/KOC (pH 7.4): 3856.28
    Polar Surface Area: 29 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 33.0±7.0 dyne/cm
    Molar Volume: 181.3±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0942  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.703
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.01E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.820E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -1.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7188
   Biowin2 (Non-Linear Model)     :   0.7498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7371  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2642
   Biowin6 (MITI Non-Linear Model):   0.2105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2398
 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):  11.8 Pa (0.0884 mm Hg)
  Log Koa (Koawin est  ): 6.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E-007 
       Octanol/air (Koa) model:  3.47E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.19E-006 
       Mackay model           :  2.04E-005 
       Octanol/air (Koa) model:  2.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9442 E-12 cm3/molecule-sec
      Half-Life =     1.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.350 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9114
      Log Koc:  3.960 

 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 = 2.796 (BCF = 625)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.000601 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.64  hours
    Half-Life from Model Lake :      139.8  hours   (5.825 days)

 Removal In Wastewater Treatment:
    Total removal:              63.61  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    54.47  percent
    Total to Air:                8.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.42            28.7         1000       
   Water     9.05            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  7.43            8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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