ChemSpider 2D Image | 11-(3-Isocyano-3-methyl-2-oxiranyl)undecaneperoxoic acid | C15H25NO4

11-(3-Isocyano-3-methyl-2-oxiranyl)undecaneperoxoic acid

  • Molecular FormulaC15H25NO4
  • Average mass283.363 Da
  • Monoisotopic mass283.178345 Da
  • ChemSpider ID170805

More details:






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

11-(3-Isocyano-3-methyl-2-oxiranyl)undecaneperoxoic acid [ACD/IUPAC Name]
11-(3-Isocyano-3-methyl-2-oxiranyl)undecanperoxosäure [German] [ACD/IUPAC Name]
2-Oxiraneundecaneperoxoic acid, 3-isocyano-3-methyl- [ACD/Index Name]
Acide 11-(3-isocyano-3-méthyl-2-oxiranyl)undécaneperoxoïque [French] [ACD/IUPAC Name]
113701-99-8 [RN]
3-(10-CARBONOPEROXOYLDECYL)-2-ISOCYANO-2-METHYLOXIRANE
Aerocyanidin

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 63 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.0003 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):  5.722
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9068 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.050E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -5.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0814
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3522  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2757  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4452
   Biowin6 (MITI Non-Linear Model):   0.2354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4644
 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):  0.04 Pa (0.0003 mm Hg)
  Log Koa (Koawin est  ): 9.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-005 
       Octanol/air (Koa) model:  0.0023 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0027 
       Mackay model           :  0.00596 
       Octanol/air (Koa) model:  0.155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5685 E-12 cm3/molecule-sec
      Half-Life =     0.576 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00433 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  947
      Log Koc:  2.976 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.471E+001  L/mol-sec
  Kb Half-Life at pH 8:       3.519  hours  
  Kb Half-Life at pH 7:       1.466  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.391 (BCF = 24.59)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.691E+004  hours   (1538 days)
    Half-Life from Model Lake : 4.028E+005  hours   (1.679E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.136           13.8         1000       
   Water     12.6            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  3.04            8.1e+003     0          
     Persistence Time: 1.58e+003 hr




                    

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