ChemSpider 2D Image | (1E)-N-(4-Chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethanimine | C15H18ClNO2

(1E)-N-(4-Chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethanimine

  • Molecular FormulaC15H18ClNO2
  • Average mass279.762 Da
  • Monoisotopic mass279.102600 Da
  • ChemSpider ID810103

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-N-(4-Chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethanimine [ACD/IUPAC Name]
(1E)-N-(4-Chlorophényl)-2-(4,4,5,5-tétraméthyl-1,3-dioxolan-2-ylidène)éthanimine [French] [ACD/IUPAC Name]
(1E)-N-(4-Chlorphenyl)-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yliden)ethanimin [German] [ACD/IUPAC Name]
4-chloro-N-[(1E)-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylidene]aniline
Benzenamine, 4-chloro-N-[(1E)-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylidene]- [ACD/Index Name]
(4-Chloro-phenyl)-[2-(4,4,5,5-tetramethyl-[1,3]dioxolan-2-ylidene)-ethylidene]-amine
(4-chlorophenyl)-[2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylidene]amine
(E)-4-chloro-N-(2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethylidene)aniline
383885-71-0 [RN]
N-(4-Chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-ylidene)ethanimine [ACD/IUPAC Name]

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

ZINC00520167 [DBID]
ZINC04844465 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 349.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.0±3.0 kJ/mol
    Flash Point: 165.0±27.9 °C
    Index of Refraction: 1.527
    Molar Refractivity: 77.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 4.32
    ACD/BCF (pH 5.5): 1125.38
    ACD/KOC (pH 5.5): 5317.59
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1125.40
    ACD/KOC (pH 7.4): 5317.72
    Polar Surface Area: 31 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 34.8±7.0 dyne/cm
    Molar Volume: 251.3±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000165 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):  14.54
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  146.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.279E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -2.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6306
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9327  (months      )
   Biowin4 (Primary Survey Model) :   2.9524  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0142
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6885
 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):  0.022 Pa (0.000165 mm Hg)
  Log Koa (Koawin est  ): 6.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  3.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0049 
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  2.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.2097 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.843 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    28.437498 E-17 cm3/molecule-sec
      Half-Life =     0.040 Days (at 7E11 mol/cm3)
      Half-Life =     58.030 Min
   Fraction sorbed to airborne particulates (phi): 0.00785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  594.6
      Log Koc:  2.774 

 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 = 2.044 (BCF = 110.7)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.66  hours
    Half-Life from Model Lake :      311.1  hours   (12.96 days)

 Removal In Wastewater Treatment:
    Total removal:              17.31  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.04  percent
    Total to Air:                3.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.026           0.615        1000       
   Water     11.3            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 1.48e+003 hr

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