ChemSpider 2D Image | 3-[2,6-Bis(2-methyl-2-propanyl)-4H-pyran-4-ylidene]-2,4-bis(2-methyl-2-propanyl)-3H-pyrrole | C25H39NO

3-[2,6-Bis(2-methyl-2-propanyl)-4H-pyran-4-ylidene]-2,4-bis(2-methyl-2-propanyl)-3H-pyrrole

  • Molecular FormulaC25H39NO
  • Average mass369.583 Da
  • Monoisotopic mass369.303162 Da
  • ChemSpider ID3487680

More details:

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

3-[2,6-Bis(2-methyl-2-propanyl)-4H-pyran-4-yliden]-2,4-bis(2-methyl-2-propanyl)-3H-pyrrol [German] [ACD/IUPAC Name]
3-[2,6-Bis(2-methyl-2-propanyl)-4H-pyran-4-ylidene]-2,4-bis(2-methyl-2-propanyl)-3H-pyrrole [ACD/IUPAC Name]
3-[2,6-Bis(2-méthyl-2-propanyl)-4H-pyran-4-ylidène]-2,4-bis(2-méthyl-2-propanyl)-3H-pyrrole [French] [ACD/IUPAC Name]
3H-Pyrrole, 3-[2,6-bis(1,1-dimethylethyl)-4H-pyran-4-ylidene]-2,4-bis(1,1-dimethylethyl)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 429.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 172.2±21.2 °C
Index of Refraction: 1.497
Molar Refractivity: 117.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 149.59
ACD/KOC (pH 5.5): 339.21
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 196.64
ACD/KOC (pH 7.4): 445.91
Polar Surface Area: 22 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 27.7±7.0 dyne/cm
Molar Volume: 400.1±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) =  11.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-007  (Modified Grain method)
    Subcooled liquid VP: 9.58E-006 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):  6.358e-007
       log Kow used: 11.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00090871 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.258E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.56  (KowWin est)
  Log Kaw used:  1.135  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5115
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5253  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6910  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0920
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9335
 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):  0.00128 Pa (9.58E-006 mm Hg)
  Log Koa (Koawin est  ): 10.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00235 
       Octanol/air (Koa) model:  0.00653 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0782 
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  0.343 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.2170 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.086 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.160000 E-17 cm3/molecule-sec
      Half-Life =     0.988 Days (at 7E11 mol/cm3)
      Half-Life =     23.710 Hrs
   Fraction sorbed to airborne particulates (phi): 0.118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.983E+005
      Log Koc:  5.698 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 11.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.334 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.965  hours
    Half-Life from Model Lake :      182.6  hours   (7.61 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00374         0.839        1000       
   Water     0.751           4.32e+003    1000       
   Soil      39.2            8.64e+003    1000       
   Sediment  60.1            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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