ChemSpider 2D Image | 3-isopropenyl-?,?-dimethylbenzyl isocyanate | C13H15NO

3-isopropenyl-?,?-dimethylbenzyl isocyanate

  • Molecular FormulaC13H15NO
  • Average mass201.264 Da
  • Monoisotopic mass201.115356 Da
  • ChemSpider ID525203

More details:

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

1-(1-Isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene
1-(1-Isocyanato-1-methylethyl)-3-isopropenylbenzene
1-(2-Isocyanato-2-propanyl)-3-isopropenylbenzene [ACD/IUPAC Name]
1-(2-Isocyanato-2-propanyl)-3-isopropénylbenzène [French] [ACD/IUPAC Name]
1-(2-Isocyanato-2-propanyl)-3-isopropenylbenzol [German] [ACD/IUPAC Name]
1-(2-Isocyanatopropan-2-yl)-3-(prop-1-en-2-yl)benzene
2-(3-(Prop-1-en-2-yl)phenyl)prop-2-yl isocyanate
2-(3-(Prop-1-en-2-yl)phenyl)prop-2-ylisocyanat [German]
2094-99-7 [RN]
2642954 [Beilstein]
More...

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

RY29G3V80M [DBID]
361771_ALDRICH [DBID]
UNII:RY29G3V80M [DBID]
UNII-RY29G3V80M [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 269.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 86.7±22.6 °C
Index of Refraction: 1.497
Molar Refractivity: 63.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 923.21
ACD/KOC (pH 5.5): 4614.89
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 923.21
ACD/KOC (pH 7.4): 4614.89
Polar Surface Area: 29 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 30.8±7.0 dyne/cm
Molar Volume: 217.2±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00346  (Modified Grain method)
    Subcooled liquid VP: 0.00813 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):  3.334
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.748E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -2.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4678
   Biowin2 (Non-Linear Model)     :   0.1719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5423  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4039  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2275
   Biowin6 (MITI Non-Linear Model):   0.0920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2656
 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):  1.08 Pa (0.00813 mm Hg)
  Log Koa (Koawin est  ): 7.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E-006 
       Octanol/air (Koa) model:  3.66E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0001 
       Mackay model           :  0.000221 
       Octanol/air (Koa) model:  0.000292 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.9092 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.296 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.137E+004
      Log Koc:  4.330 

 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 = 3.007 (BCF = 1017)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.000106 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.284  hours
    Half-Life from Model Lake :      220.2  hours   (9.176 days)

 Removal In Wastewater Treatment:
    Total removal:              71.44  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.50  percent
    Total to Air:                1.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0714          1.4          1000       
   Water     10.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  16.1            8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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