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ChemSpider 2D Image | Piperonylidene Aniline | C14H11NO2

Piperonylidene Aniline

  • Molecular FormulaC14H11NO2
  • Average mass225.243 Da
  • Monoisotopic mass225.078979 Da
  • ChemSpider ID124714

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(1,3-Benzodioxol-5-yl)-N-phenylmethanimin [German] [ACD/IUPAC Name]
(E)-1-(1,3-Benzodioxol-5-yl)-N-phenylmethanimine [ACD/IUPAC Name]
(E)-1-(1,3-Benzodioxol-5-yl)-N-phénylméthanimine [French] [ACD/IUPAC Name]
27738-39-2 [RN]
3,4-METHYLENEDIOXYBENZYLIDENE ANILINE
Benzenamine, N-[(1E)-1,3-benzodioxol-5-ylmethylene]- [ACD/Index Name]
N-[(E)-1,3-Benzodioxol-5-ylmethylene]aniline
Piperonylidene Aniline
(1E)-1-(2H-1,3-benzodioxol-5-yl)-N-phenylmethanimine
3,4-METHYLENEDIOXY BENZYLIDENEANILINE
More...

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

Bionet2_001675 [DBID]
ZINC00575411 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 363.5±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 141.1±17.4 °C
Index of Refraction: 1.602
Molar Refractivity: 65.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 70.52
ACD/KOC (pH 5.5): 728.31
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.84
ACD/KOC (pH 7.4): 741.93
Polar Surface Area: 31 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 190.1±7.0 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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000169 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):  52.72
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.623 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.512E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -5.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0322
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6072  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5082
   Biowin6 (MITI Non-Linear Model):   0.5321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5599
 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):  0.0225 Pa (0.000169 mm Hg)
  Log Koa (Koawin est  ): 8.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000133 
       Octanol/air (Koa) model:  9.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00479 
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  0.00762 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.3974 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00766 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6488
      Log Koc:  3.812 

 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 = 1.813 (BCF = 64.97)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7710  hours   (321.2 days)
    Half-Life from Model Lake : 8.423E+004  hours   (3510 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.173           5.09         1000       
   Water     17.3            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.715           8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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