ChemSpider 2D Image | pipercide | C22H29NO3

pipercide

  • Molecular FormulaC22H29NO3
  • Average mass355.471 Da
  • Monoisotopic mass355.214752 Da
  • ChemSpider ID4522504

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E,10E)-11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4,10-trienamide
(2E,4E,10E)-11-(1,3-Benzodioxol-5-yl)-N-isobutyl-2,4,10-undecatrienamid [German] [ACD/IUPAC Name]
(2E,4E,10E)-11-(1,3-Benzodioxol-5-yl)-N-isobutyl-2,4,10-undecatrienamide [ACD/IUPAC Name]
(2E,4E,10E)-11-(1,3-Benzodioxol-5-yl)-N-isobutyl-2,4,10-undécatriénamide [French] [ACD/IUPAC Name]
2,4,10-Undecatrienamide, 11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E,4E,10E)- [ACD/Index Name]
54794-74-0 [RN]
pipercide
(2E,4E,10E)-11-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4,10-trienamide
(2E,4E,10E)-11-(benzo[d][1,3]dioxol-5-yl)-N-isobutylundeca-2,4,10-trienamide
N-Isobutyl-11-(3,4-methylenedioxyphenyl)-2E,4E,10E-undecatrienoic amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.1±0.1 g/cm3
Boiling Point: 573.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.4±30.1 °C
Index of Refraction: 1.559
Molar Refractivity: 107.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1389.18
ACD/KOC (pH 5.5): 6182.80
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1389.18
ACD/KOC (pH 7.4): 6182.81
Polar Surface Area: 48 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 333.2±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-010  (Modified Grain method)
    Subcooled liquid VP: 1.83E-008 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):  0.02648
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02195 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.003E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -9.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0523
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2432  (months      )
   Biowin4 (Primary Survey Model) :   3.6945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4504
   Biowin6 (MITI Non-Linear Model):   0.2057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4182
 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):  2.44E-006 Pa (1.83E-008 mm Hg)
  Log Koa (Koawin est  ): 15.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23 
       Octanol/air (Koa) model:  1.11E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.8305 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 151.4305 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.892 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.848 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): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.339E+005
      Log Koc:  5.127 

 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 = 4.111 (BCF = 1.292e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  9.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.151E+008  hours   (4.796E+006 days)
    Half-Life from Model Lake : 1.256E+009  hours   (5.232E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.00142         1            1000       
   Water     1.96            1.44e+003    1000       
   Soil      45.5            2.88e+003    1000       
   Sediment  52.5            1.3e+004     0          
     Persistence Time: 5.34e+003 hr

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