ChemSpider 2D Image | ethyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate | C16H17NO3

ethyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate

  • Molecular FormulaC16H17NO3
  • Average mass271.311 Da
  • Monoisotopic mass271.120850 Da
  • ChemSpider ID523156

More details:

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

4-(3-Formyl-2,5-diméthyl-1H-pyrrol-1-yl)benzoate d'éthyle [French] [ACD/IUPAC Name]
4-(3-Formyl-2,5-dimethyl-pyrrol-1-yl)-benzoic acid ethyl ester
52034-37-4 [RN]
Benzoic acid, 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-, ethyl ester [ACD/Index Name]
Benzoic acid, 4-(3-formyl-2,5-dimethyl-1-pyrrolyl)-, ethyl ester
Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate [ACD/IUPAC Name]
ethyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate
Ethyl-4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoat [German] [ACD/IUPAC Name]
[52034-37-4] [RN]
1-[5-(3-hydroxy-3-methyl-but-1-ynyl)-2-thienyl]ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0039842.P001 [DBID]
CBMicro_039901 [DBID]
ZINC00170299 [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: 422.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 209.6±28.7 °C
Index of Refraction: 1.554
Molar Refractivity: 77.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 232.07
ACD/KOC (pH 5.5): 1717.59
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 232.07
ACD/KOC (pH 7.4): 1717.59
Polar Surface Area: 48 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 38.7±7.0 dyne/cm
Molar Volume: 242.4±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.31E-007  (Modified Grain method)
    Subcooled liquid VP: 1.19E-005 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):  10.6
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-013  atm-m3/mole
   Group Method:   4.66E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.462E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -10.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1865
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6124  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7448  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8339
   Biowin6 (MITI Non-Linear Model):   0.8245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1438
 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):  0.00159 Pa (1.19E-005 mm Hg)
  Log Koa (Koawin est  ): 14.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00189 
       Octanol/air (Koa) model:  42.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0639 
       Mackay model           :  0.131 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.4620 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.647 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1614
      Log Koc:  3.208 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.597E-002  L/mol-sec
  Kb Half-Life at pH 8:     222.988  days   
  Kb Half-Life at pH 7:       6.105  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.211 (BCF = 162.7)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.07E+007  hours   (8.623E+005 days)
    Half-Life from Model Lake : 2.258E+008  hours   (9.407E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.000366        1.29         1000       
   Water     11.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.58            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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