ChemSpider 2D Image | ELAIOMYCIN | C13H26N2O3

ELAIOMYCIN

  • Molecular FormulaC13H26N2O3
  • Average mass258.357 Da
  • Monoisotopic mass258.194336 Da
  • ChemSpider ID4821749

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Butanol, 4-methoxy-3-(1-octenyl-ONN-azoxy)-
2-Butanol, 4-methoxy-3-[(Z)-2-[(1E)-1-octen-1-yl]-2-oxidodiazenyl]- [ACD/Index Name]
4-Methoxy-3-(1-octenyl-ONN-azoxy)-2-butanol
4-Methoxy-3-[(Z)-(1E)-1-octen-1-yl-ONN-azoxy]-2-butanol [ACD/IUPAC Name]
4-Methoxy-3-[(Z)-(1E)-1-octen-1-yl-ONN-azoxy]-2-butanol [German] [ACD/IUPAC Name]
4-Méthoxy-3-[(Z)-(1E)-1-octén-1-yl-ONN-azoxy]-2-butanol [French] [ACD/IUPAC Name]
ELAIOMYCIN
(2s,3s)-4-methoxy-3-[(z)-oct-1-en-1-yl-onn-azoxy]butan-2-ol
26410-85-5 [RN]
2-Butanol, 4-methoxy-3-(1-octenyl-ONN-azoxy)-, (E,Z)-(2S,3S)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 385.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.3±6.0 kJ/mol
Flash Point: 186.8±30.7 °C
Index of Refraction: 1.475
Molar Refractivity: 72.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.57
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: 71 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 34.0±7.0 dyne/cm
Molar Volume: 255.9±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) =  -1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.12E-014  (Modified Grain method)
    Subcooled liquid VP: 1.08E-011 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):  5.502e+004
       log Kow used: -1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  443.48 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-cationic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.037E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.00  (KowWin est)
  Log Kaw used:  -16.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5439
   Biowin2 (Non-Linear Model)     :   0.2419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0756  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8623  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3026
   Biowin6 (MITI Non-Linear Model):   0.2113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6054
 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):  1.44E-009 Pa (1.08E-011 mm Hg)
  Log Koa (Koawin est  ): 15.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+003 
       Octanol/air (Koa) model:  2.18E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.3922 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  69.9521 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.963 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.835 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.64
      Log Koc:  1.392 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.429E+015  hours   (1.429E+014 days)
    Half-Life from Model Lake :  3.74E+016  hours   (1.559E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.81e-007       3.63         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


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