ChemSpider 2D Image | (4Z)-2,5-Bis(diphenylmethylene)-N-(2-methyl-2-propanyl)-1,3-dioxolan-4-imine | C33H29NO2

(4Z)-2,5-Bis(diphenylmethylene)-N-(2-methyl-2-propanyl)-1,3-dioxolan-4-imine

  • Molecular FormulaC33H29NO2
  • Average mass471.589 Da
  • Monoisotopic mass471.219818 Da
  • ChemSpider ID10305564

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-2,5-Bis(diphenylmethylen)-N-(2-methyl-2-propanyl)-1,3-dioxolan-4-imin [German] [ACD/IUPAC Name]
(4Z)-2,5-Bis(diphenylmethylene)-N-(2-methyl-2-propanyl)-1,3-dioxolan-4-imine [ACD/IUPAC Name]
(4Z)-2,5-Bis(diphénylméthylène)-N-(2-méthyl-2-propanyl)-1,3-dioxolan-4-imine [French] [ACD/IUPAC Name]
2-Propanamine, N-[(4Z)-2,5-bis(diphenylmethylene)-1,3-dioxolan-4-ylidene]-2-methyl- [ACD/Index Name]
(Z)-4-tert-Butylimino-2,5-bis(diphenylmethylene)-1,3-dioxolane

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

Density: 1.1±0.1 g/cm3
Boiling Point: 604.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 254.1±26.8 °C
Index of Refraction: 1.584
Molar Refractivity: 147.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.64
ACD/LogD (pH 5.5): 6.58
ACD/BCF (pH 5.5): 33745.17
ACD/KOC (pH 5.5): 31442.05
ACD/LogD (pH 7.4): 7.53
ACD/BCF (pH 7.4): 302535.16
ACD/KOC (pH 7.4): 281887.06
Polar Surface Area: 31 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 39.4±7.0 dyne/cm
Molar Volume: 441.1±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) =  8.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.58E-013  (Modified Grain method)
    Subcooled liquid VP: 2.41E-010 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):  2.272e-005
       log Kow used: 8.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8863e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.343E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.99  (KowWin est)
  Log Kaw used:  -6.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5041
   Biowin2 (Non-Linear Model)     :   0.1619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0242  (months      )
   Biowin4 (Primary Survey Model) :   3.0237  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4562
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0300
 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):  3.21E-008 Pa (2.41E-010 mm Hg)
  Log Koa (Koawin est  ): 15.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93.4 
       Octanol/air (Koa) model:  1.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.8345 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.525 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   151.199997 E-17 cm3/molecule-sec
      Half-Life =     0.008 Days (at 7E11 mol/cm3)
      Half-Life =     10.914 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.492E+007
      Log Koc:  7.397 

 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 = 2.080 (BCF = 120.2)
       log Kow used: 8.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.223E+005  hours   (9262 days)
    Half-Life from Model Lake : 2.425E+006  hours   (1.01E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00156         0.154        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.7            2.88e+003    1000       
   Sediment  68.9            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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