ChemSpider 2D Image | 3-[1-Propyl-5-(2-thienyl)-1H-pyrrol-2-yl]propanoic acid | C14H17NO2S

3-[1-Propyl-5-(2-thienyl)-1H-pyrrol-2-yl]propanoic acid

  • Molecular FormulaC14H17NO2S
  • Average mass263.355 Da
  • Monoisotopic mass263.097992 Da
  • ChemSpider ID563924

More details:

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

1H-Pyrrole-2-propanoic acid, 1-propyl-5-(2-thienyl)- [ACD/Index Name]
3-[1-Propyl-5-(2-thienyl)-1H-pyrrol-2-yl]propanoic acid [ACD/IUPAC Name]
3-[1-Propyl-5-(2-thienyl)-1H-pyrrol-2-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[1-propyl-5-(2-thiényl)-1H-pyrrol-2-yl]propanoïque [French] [ACD/IUPAC Name]
3-(1-propyl-5-(2-thienyl)pyrrol-2-yl)propanoic acid
3-(1-propyl-5-(thiophen-2-yl)-1H-pyrrol-2-yl)propanoic acid
3-(1-Propyl-5-thiophen-2-yl-1H-pyrrol-2-yl)-propionic acid
3-(1-propyl-5-thiophen-2-ylpyrrol-2-yl)propanoic acid
3-[1-propyl-5-(thiophen-2-yl)-1H-pyrrol-2-yl]propanoic acid
3-[1-PROPYL-5-(THIOPHEN-2-YL)PYRROL-2-YL]PROPANOIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06052910 [DBID]
MLS000034843 [DBID]
SMR000013612 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 416.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 205.8±25.9 °C
    Index of Refraction: 1.600
    Molar Refractivity: 75.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 34.23
    ACD/KOC (pH 5.5): 247.06
    ACD/LogD (pH 7.4): 0.80
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.91
    Polar Surface Area: 70 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 220.0±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.09E-008  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  10.83
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.269E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -8.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7495
   Biowin2 (Non-Linear Model)     :   0.6199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9069  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7848  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2439
   Biowin6 (MITI Non-Linear Model):   0.1035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4223
 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):  0.000329 Pa (2.47E-006 mm Hg)
  Log Koa (Koawin est  ): 12.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00911 
       Octanol/air (Koa) model:  0.755 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.248 
       Mackay model           :  0.422 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.9954 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3225
      Log Koc:  3.509 

 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: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.13E+006  hours   (2.554E+005 days)
    Half-Life from Model Lake : 6.687E+007  hours   (2.786E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.00362         1.25         1000       
   Water     15.5            360          1000       
   Soil      80.8            720          1000       
   Sediment  3.72            3.24e+003    0          
     Persistence Time: 794 hr

    Click to predict properties on the Chemicalize site


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