ChemSpider 2D Image | (2R)-2-[4-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenoxy]propanoate | C16H16NO4

(2R)-2-[4-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenoxy]propanoate

  • Molecular FormulaC16H16NO4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5327621
  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-[4-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenoxy]propanoat [German] [ACD/IUPAC Name]
(2R)-2-[4-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenoxy]propanoate [ACD/IUPAC Name]
(2R)-2-[4-(3-Formyl-2,5-diméthyl-1H-pyrrol-1-yl)phénoxy]propanoate [French] [ACD/IUPAC Name]
Propanoic acid, 2-[4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)phenoxy]-, ion(1-), (2R)- [ACD/Index Name]

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

ZINC00527362 [DBID]

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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-008  (Modified Grain method)
    Subcooled liquid VP: 7.2E-007 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):  65.85
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  248.68 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.554E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -13.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2093
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7433  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9555  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7189
   Biowin6 (MITI Non-Linear Model):   0.6380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1427
 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):  9.6E-005 Pa (7.2E-007 mm Hg)
  Log Koa (Koawin est  ): 16.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0313 
       Octanol/air (Koa) model:  2.35E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.53 
       Mackay model           :  0.714 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.6305 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.622 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  204.9
      Log Koc:  2.312 

 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: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.397E+012  hours   (9.988E+010 days)
    Half-Life from Model Lake : 2.615E+013  hours   (1.09E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       7.93e-009       1.16         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.447           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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