ChemSpider 2D Image | isochavicine | C17H19NO3

isochavicine

  • Molecular FormulaC17H19NO3
  • Average mass285.338 Da
  • Monoisotopic mass285.136505 Da
  • ChemSpider ID10192698
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,4Z)-5-(1,3-Benzodioxol-5-yl)-1-(1-piperidinyl)-2,4-pentadien-1-on [German] [ACD/IUPAC Name]
(2E,4Z)-5-(1,3-Benzodioxol-5-yl)-1-(1-piperidinyl)-2,4-pentadien-1-one [ACD/IUPAC Name]
(2E,4Z)-5-(1,3-Benzodioxol-5-yl)-1-(1-pipéridinyl)-2,4-pentadién-1-one [French] [ACD/IUPAC Name]
(2E,4Z)-Piperine
2,4-Pentadien-1-one, 5-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-, (2E,4Z)- [ACD/Index Name]
30511-77-4 [RN]
isochavicine
(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)penta-2,4-dien-1-one
(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-yl-penta-2,4-dien-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

QTK8MIO5Z7 [DBID]
UNII:QTK8MIO5Z7 [DBID]
UNII-QTK8MIO5Z7 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 498.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.3±27.3 °C
Index of Refraction: 1.615
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.42
ACD/KOC (pH 5.5): 584.08
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.42
ACD/KOC (pH 7.4): 584.08
Polar Surface Area: 39 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 235.4±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-006  (Modified Grain method)
    MP  (exp database):  < 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.56
       log Kow used: 3.69 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  40 mg/L (18 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.134 mg/L
    Wat Sol (Exper. database match) =  40.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.991E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -10.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0857
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3981  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7957  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5481
   Biowin6 (MITI Non-Linear Model):   0.4287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6762
 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):  0.000375 Pa (2.81E-006 mm Hg)
  Log Koa (Koawin est  ): 13.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00801 
       Octanol/air (Koa) model:  15.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.224 
       Mackay model           :  0.39 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.0353 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.309 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Hrs
   Fraction sorbed to airborne particulates (phi): 0.307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5867
      Log Koc:  3.768 

 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 = 2.140 (BCF = 138.2)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.124E+008  hours   (2.135E+007 days)
    Half-Life from Model Lake :  5.59E+009  hours   (2.329E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       1.44e-005       1.36         1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.29            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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