ChemSpider 2D Image | O-1812 | C26H42N2O2

O-1812

  • Molecular FormulaC26H42N2O2
  • Average mass414.624 Da
  • Monoisotopic mass414.324615 Da
  • ChemSpider ID7998855

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5Z,8Z,11Z,14Z)-20-Cyan-N-[(2R)-1-hydroxy-2-propanyl]-16,16-dimethyl-5,8,11,14-icosatetraenamid [German] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-20-Cyano-N-[(1R)-2-hydroxy-1-methylethyl]-16,16-dimethyl-5,8,11,14-eicosatetraenamide
(5Z,8Z,11Z,14Z)-20-Cyano-N-[(2R)-1-hydroxy-2-propanyl]-16,16-dimethyl-5,8,11,14-icosatetraenamide [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-20-Cyano-N-[(2R)-1-hydroxy-2-propanyl]-16,16-diméthyl-5,8,11,14-icosatétraénamide [French] [ACD/IUPAC Name]
(5Z,8Z,11Z,14Z)-20-cyano-N-[(2R)-1-hydroxypropan-2-yl]-16,16-dimethylicosa-5,8,11,14-tetraenamide
342882-77-3 [RN]
5,8,11,14-Eicosatetraenamide, 20-cyano-N-[(1R)-2-hydroxy-1-methylethyl]-16,16-dimethyl-, (5Z,8Z,11Z,14Z)- [ACD/Index Name]
O-1812 [Wiki]
O1812

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 605.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.3±6.0 kJ/mol
Flash Point: 320.2±31.5 °C
Index of Refraction: 1.507
Molar Refractivity: 127.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10392.22
ACD/KOC (pH 5.5): 26106.52
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10392.22
ACD/KOC (pH 7.4): 26106.52
Polar Surface Area: 73 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 429.4±3.0 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) =  6.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-015  (Modified Grain method)
    Subcooled liquid VP: 4.05E-013 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):  0.002993
       log Kow used: 6.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18786 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.443E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.62  (KowWin est)
  Log Kaw used:  -11.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0421
   Biowin2 (Non-Linear Model)     :   0.9792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0941  (months      )
   Biowin4 (Primary Survey Model) :   3.3658  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4493
   Biowin6 (MITI Non-Linear Model):   0.1181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6401
 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):  5.4E-011 Pa (4.05E-013 mm Hg)
  Log Koa (Koawin est  ): 17.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.56E+004 
       Octanol/air (Koa) model:  2.2E+005 
   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 = 258.0212 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 288.4212 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.847 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.701 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    39.568748 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    61.137501 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    41.706 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    26.992 Min (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    :  1.282E+005
      Log Koc:  5.108 

 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 = 2.898 (BCF = 790.4)
       log Kow used: 6.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.046E+010  hours   (4.357E+008 days)
    Half-Life from Model Lake : 1.141E+011  hours   (4.754E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.58  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.80  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       0.00434         0.409        1000       
   Water     1.82            1.44e+003    1000       
   Soil      31.9            2.88e+003    1000       
   Sediment  66.2            1.3e+004     0          
     Persistence Time: 4.42e+003 hr

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