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ChemSpider 2D Image | [3-Formyl-2,2,5,5-tetramethyl-4-(phenylethynyl)-2,5-dihydro-1H-pyrrol-1-yl]oxidanyl | C17H18NO2

[3-Formyl-2,2,5,5-tetramethyl-4-(phenylethynyl)-2,5-dihydro-1H-pyrrol-1-yl]oxidanyl

  • Molecular FormulaC17H18NO2
  • Average mass268.330 Da
  • Monoisotopic mass268.133759 Da
  • ChemSpider ID9475129

More details:

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

[3-Formyl-2,2,5,5-tetramethyl-4-(phenylethinyl)-2,5-dihydro-1H-pyrrol-1-yl]oxidanyl [German] [ACD/IUPAC Name]
[3-Formyl-2,2,5,5-tetramethyl-4-(phenylethynyl)-2,5-dihydro-1H-pyrrol-1-yl]oxidanyl [ACD/IUPAC Name]
[3-Formyl-2,2,5,5-tétraméthyl-4-(phényléthynyl)-2,5-dihydro-1H-pyrrol-1-yl]oxydanyl [French] [ACD/IUPAC Name]
1H-Pyrrol-1-yloxy, 3-formyl-2,5-dihydro-2,2,5,5-tetramethyl-4-(2-phenylethynyl)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-010  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  139.3
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1384.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.615E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -10.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.068
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6642
   Biowin2 (Non-Linear Model)     :   0.9911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2240  (months      )
   Biowin4 (Primary Survey Model) :   3.3538  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5002
   Biowin6 (MITI Non-Linear Model):   0.2631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2871
 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):  1.61E-006 Pa (1.21E-008 mm Hg)
  Log Koa (Koawin est  ): 13.068
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86 
       Octanol/air (Koa) model:  2.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.1371 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.822 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.064000 E-17 cm3/molecule-sec
      Half-Life =    17.906 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.341E+004
      Log Koc:  4.127 

 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 = 1.213 (BCF = 16.32)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.52E+009  hours   (6.335E+007 days)
    Half-Life from Model Lake : 1.659E+010  hours   (6.911E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.000337        1.64         1000       
   Water     14.9            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 2.34e+003 hr

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