ChemSpider 2D Image | pipercallosidine | C18H25NO3

pipercallosidine

  • Molecular FormulaC18H25NO3
  • Average mass303.396 Da
  • Monoisotopic mass303.183441 Da
  • ChemSpider ID4522434

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hept-2-enamide
(2E)-7-(1,3-Benzodioxol-5-yl)-N-isobutyl-2-heptenamid [German] [ACD/IUPAC Name]
(2E)-7-(1,3-Benzodioxol-5-yl)-N-isobutyl-2-heptenamide [ACD/IUPAC Name]
(2E)-7-(1,3-Benzodioxol-5-yl)-N-isobutyl-2-hepténamide [French] [ACD/IUPAC Name]
2-Heptenamide, 7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E)- [ACD/Index Name]
pipercallosidine
(2E)-N-isobutyl-7-(3,4-methylenedioxyphenyl)hept-2-enamide
  • Miscellaneous

    • Chemical Class:

      An enamide that is (2<stereo>E</stereo>)-<element>N</element>-isobutylhept-2-enamide which is substituted at position 7 by a 3,4-methylenedioxyphenyl group. A natural product found in <ital>Piper sarm entosum</ital>. ChEBI CHEBI:69688
      An enamide that is (2E)-N-isobutylhept-2-enamide which is substituted at position 7 by a 3,4-methylenedioxyphenyl group. A natural product found in Piper sarm; entosum. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69688
      An enamide that is (2E)-N-isobutylhept-2-enamide which is substituted at position 7 by a 3,4-methylenedioxyphenyl group. A natural product found in Piper sarmentosum. ChEBI CHEBI:69688
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 511.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.2±30.1 °C
Index of Refraction: 1.532
Molar Refractivity: 87.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 359.17
ACD/KOC (pH 5.5): 2347.96
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 359.17
ACD/KOC (pH 7.4): 2347.96
Polar Surface Area: 48 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 281.9±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-009  (Modified Grain method)
    Subcooled liquid VP: 4.06E-007 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):  1.106
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53832 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.819E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -9.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1317
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2834  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4755
   Biowin6 (MITI Non-Linear Model):   0.3739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2719
 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):  5.41E-005 Pa (4.06E-007 mm Hg)
  Log Koa (Koawin est  ): 14.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0554 
       Octanol/air (Koa) model:  29.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.667 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.2035 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  88.8635 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.489 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.444 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): 0.741 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.157E+004
      Log Koc:  4.063 

 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 = 2.930 (BCF = 850.4)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.806E+007  hours   (4.086E+006 days)
    Half-Life from Model Lake :  1.07E+009  hours   (4.457E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.000257        2.81         1000       
   Water     9.37            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  11.3            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

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