ChemSpider 2D Image | 2-Isocyanatoethyl 2,6-diisocyanatocaproate | C11H13N3O5

2-Isocyanatoethyl 2,6-diisocyanatocaproate

  • Molecular FormulaC11H13N3O5
  • Average mass267.238 Da
  • Monoisotopic mass267.085510 Da
  • ChemSpider ID100549

More details:

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

274-179-0 [EINECS]
2-Isocyanatoethyl 2,6-diisocyanatocaproate
2-Isocyanatoethyl N2,N6-bis(oxomethylene)lysinate [ACD/IUPAC Name]
2-Isocyanatoethyl-N2,N6-bis(oxomethylen)lysinat [German] [ACD/IUPAC Name]
69878-18-8 [RN]
Hexanoic acid, 2,6-diisocyanato-, 2-isocyanatoethyl ester
Lysine, N2,N6-dicarbonyl-, 2-isocyanatoethyl ester [ACD/Index Name]
N2,N6-Bis(oxométhylène)lysinate de 2-isocyanatoéthyle [French] [ACD/IUPAC Name]
2,6-DIISOCYANATOHEXANOIC ACID 2-ISOCYANATOETHYL ES
2,6-DIISOCYANATOHEXANOIC ACID 2-ISOCYANATOETHYL ESTER
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 382.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.1±3.0 kJ/mol
    Flash Point: 168.1±22.3 °C
    Index of Refraction: 1.524
    Molar Refractivity: 67.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 141.87
    ACD/KOC (pH 5.5): 1207.64
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 141.87
    ACD/KOC (pH 7.4): 1207.64
    Polar Surface Area: 115 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 219.5±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000148 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):  110.4
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  317.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.128E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -5.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7945
   Biowin2 (Non-Linear Model)     :   0.9642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7488  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5067
   Biowin6 (MITI Non-Linear Model):   0.4339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9980
 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):  0.0197 Pa (0.000148 mm Hg)
  Log Koa (Koawin est  ): 8.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000152 
       Octanol/air (Koa) model:  8.75E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00546 
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  0.00695 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1146 E-12 cm3/molecule-sec
      Half-Life =     1.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.082 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.724E+004
      Log Koc:  4.237 

 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 = 1.315 (BCF = 20.64)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.347E+004  hours   (1394 days)
    Half-Life from Model Lake : 3.652E+005  hours   (1.522E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.185           28.2         1000       
   Water     16.3            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.167           8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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