ChemSpider 2D Image | MFCD00077428 | C12H23NO

MFCD00077428

  • Molecular FormulaC12H23NO
  • Average mass197.317 Da
  • Monoisotopic mass197.177963 Da
  • ChemSpider ID310959

More details:

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

1-Isocyanatoundecan [German] [ACD/IUPAC Name]
1-Isocyanatoundecane [ACD/IUPAC Name]
1-Isocyanatoundécane [French] [ACD/IUPAC Name]
2411-58-7 [RN]
MFCD00077428
Undecane, 1-isocyanato- [ACD/Index Name]
undecanisocyanate
Undecyl isocyanate
UNDECYLISOCYANATE

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

478466_ALDRICH [DBID]
NSC508828 [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: 229.9±3.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 93.9±9.4 °C
Index of Refraction: 1.455
Molar Refractivity: 61.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 5.97
ACD/BCF (pH 5.5): 20432.85
ACD/KOC (pH 5.5): 42356.47
ACD/LogD (pH 7.4): 5.97
ACD/BCF (pH 7.4): 20432.85
ACD/KOC (pH 7.4): 42356.47
Polar Surface Area: 29 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 31.1±7.0 dyne/cm
Molar Volume: 226.9±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0125  (Modified Grain method)
    Subcooled liquid VP: 0.0178 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):  0.6154
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71274 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.274E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -0.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7620
   Biowin2 (Non-Linear Model)     :   0.8860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0615  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8321  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6197
   Biowin6 (MITI Non-Linear Model):   0.7583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6987
 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):  2.37 Pa (0.0178 mm Hg)
  Log Koa (Koawin est  ): 5.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-006 
       Octanol/air (Koa) model:  1.92E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.57E-005 
       Mackay model           :  0.000101 
       Octanol/air (Koa) model:  1.53E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7693 E-12 cm3/molecule-sec
      Half-Life =     0.777 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.322 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.34E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.995E+004
      Log Koc:  4.300 

 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 = 2.687 (BCF = 486.3)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.0157 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.486  hours
    Half-Life from Model Lake :        134  hours   (5.583 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    78.24  percent
    Total to Air:               14.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.4             18.6         1000       
   Water     8.54            360          1000       
   Soil      51.1            720          1000       
   Sediment  38.9            3.24e+003    0          
     Persistence Time: 669 hr

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