ChemSpider 2D Image | Guineesine | C24H33NO3

Guineesine

  • Molecular FormulaC24H33NO3
  • Average mass383.524 Da
  • Monoisotopic mass383.246033 Da
  • ChemSpider ID4946489
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamide
(2E,4E,12E)-13-(1,3-Benzodioxol-5-yl)-N-isobutyl-2,4,12-tridecatrienamid [German] [ACD/IUPAC Name]
(2E,4E,12E)-13-(1,3-Benzodioxol-5-yl)-N-isobutyl-2,4,12-tridecatrienamide [ACD/IUPAC Name]
(2E,4E,12E)-13-(1,3-Benzodioxol-5-yl)-N-isobutyl-2,4,12-tridécatriénamide [French] [ACD/IUPAC Name]
2,4,12-Tridecatrienamide, 13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E,4E,12E)- [ACD/Index Name]
Guineesine [Wiki]
(2E,4E,12E)-13-(2H-1,3-BENZODIOXOL-5-YL)-N-(2-METHYLPROPYL)TRIDECA-2,4,12-TRIENAMIDE
(2E,4E,12E)-13-(benzo[d][1,3]dioxol-5-yl)-N-isobutyltrideca-2,4,12-trienamide
55038-30-7 [RN]
Guineensine

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

Density: 1.0±0.1 g/cm3
Boiling Point: 581.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 305.6±30.1 °C
Index of Refraction: 1.551
Molar Refractivity: 116.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6189.08
ACD/KOC (pH 5.5): 18015.16
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6189.09
ACD/KOC (pH 7.4): 18015.16
Polar Surface Area: 48 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 366.2±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) =  7.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-011  (Modified Grain method)
    Subcooled liquid VP: 4.71E-009 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):  0.002588
       log Kow used: 7.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.298E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.23  (KowWin est)
  Log Kaw used:  -9.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0389
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1812  (months      )
   Biowin4 (Primary Survey Model) :   3.6541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4658
   Biowin6 (MITI Non-Linear Model):   0.2139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3663
 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):  6.28E-007 Pa (4.71E-009 mm Hg)
  Log Koa (Koawin est  ): 16.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78 
       Octanol/air (Koa) model:  6.04E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.6566 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 154.2565 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.875 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.832 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.090000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    18.914999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.275 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.454 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.556E+005
      Log Koc:  5.659 

 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 = 4.494 (BCF = 3.121e+004)
       log Kow used: 7.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.785E+007  hours   (2.827E+006 days)
    Half-Life from Model Lake : 7.402E+008  hours   (3.084E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.00505         0.989        1000       
   Water     1.37            1.44e+003    1000       
   Soil      36.5            2.88e+003    1000       
   Sediment  62.2            1.3e+004     0          
     Persistence Time: 5.28e+003 hr




                    

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