ChemSpider 2D Image | Methyl 2-[(3E)-3-pentadecen-1-yl]-2H-azirene-3-carboxylate | C19H33NO2

Methyl 2-[(3E)-3-pentadecen-1-yl]-2H-azirene-3-carboxylate

  • Molecular FormulaC19H33NO2
  • Average mass307.471 Da
  • Monoisotopic mass307.251129 Da
  • ChemSpider ID4945387
  • Double-bond stereo - Double-bond stereo


More details:






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

2-[(3E)-3-Pentadécén-1-yl]-2H-azirène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H-Azirine-3-carboxylic acid, 2-[(3E)-3-pentadecen-1-yl]-, methyl ester [ACD/Index Name]
Methyl 2-[(3E)-3-pentadecen-1-yl]-2H-azirene-3-carboxylate [ACD/IUPAC Name]
Methyl-2-[(3E)-3-pentadecen-1-yl]-2H-aziren-3-carboxylat [German] [ACD/IUPAC Name]
113507-74-7 [RN]
2H-Azirine-2-carboxylic acid, 3-(1-pentadecenyl)-, methyl ester, (R-(E))-
dysidazirine
Methyl (R-(E))-3-(1-pentadecenyl)-2H-azirine-2-carboxylate
Methyl 2-[(E)-pentadec-3-enyl]-2H-azirine-3-carboxylate
METHYL 3-[(3E)-PENTADEC-3-EN-1-YL]-3H-AZIRINE-2-CARBOXYLATE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 388.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 122.1±17.6 °C
Index of Refraction: 1.496
Molar Refractivity: 92.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 6.58
ACD/BCF (pH 5.5): 59091.42
ACD/KOC (pH 5.5): 90573.81
ACD/LogD (pH 7.4): 6.58
ACD/BCF (pH 7.4): 59108.42
ACD/KOC (pH 7.4): 90599.87
Polar Surface Area: 39 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 33.6±7.0 dyne/cm
Molar Volume: 316.7±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) =  8.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-006  (Modified Grain method)
    Subcooled liquid VP: 3.51E-005 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):  0.0007955
       log Kow used: 8.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00082537 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.724E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.37  (KowWin est)
  Log Kaw used:  -0.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8838
   Biowin2 (Non-Linear Model)     :   0.9897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9582  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9021  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7598
   Biowin6 (MITI Non-Linear Model):   0.7713
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7353
 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):  0.00468 Pa (3.51E-005 mm Hg)
  Log Koa (Koawin est  ): 8.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000641 
       Octanol/air (Koa) model:  0.000225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0226 
       Mackay model           :  0.0488 
       Octanol/air (Koa) model:  0.0177 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.0075 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  80.6075 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.758 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.592 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0357 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.128E+005
      Log Koc:  5.052 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.377E-006  L/mol-sec
  Kb Half-Life at pH 8: 1.595E+004  years  
  Kb Half-Life at pH 7: 1.595E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.438 (BCF = 27.44)
       log Kow used: 8.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.00626 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.953  hours
    Half-Life from Model Lake :      168.3  hours   (7.014 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0505          1.32         1000       
   Water     3.76            360          1000       
   Soil      28.1            720          1000       
   Sediment  68.1            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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