ChemSpider 2D Image | 5-PHENYL-2-PYRROLEPROPIONIC ACID | C13H13NO2

5-PHENYL-2-PYRROLEPROPIONIC ACID

  • Molecular FormulaC13H13NO2
  • Average mass215.248 Da
  • Monoisotopic mass215.094635 Da
  • ChemSpider ID87087

More details:

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

1H-Pyrrole-2-propanoic acid, 5-phenyl- [ACD/Index Name]
3-(5-Phenyl-1H-pyrrol-2-yl)propanoic acid [ACD/IUPAC Name]
3-(5-Phenyl-1H-pyrrol-2-yl)propansäure [German] [ACD/IUPAC Name]
3-(5-Phenyl-1H-pyrrol-2-yl)-propionic acid
5-PHENYL-2-PYRROLEPROPIONIC ACID
5-phenylpyrrole-2-propionic acid
79720-70-0 [RN]
Acide 3-(5-phényl-1H-pyrrol-2-yl)propanoïque [French] [ACD/IUPAC Name]
[79720-70-0] [RN]
1H-Pyrrole-2-propanoicacid, 5-phenyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00022378 [DBID]
A2462/0104498 [DBID]
BAS 05435571 [DBID]
ChemDiv2_004481 [DBID]
NCGC00013825 [DBID]
NCI60_041657 [DBID]
NCIStruc1_000598 [DBID]
NCIStruc2_000359 [DBID]
NSC 75600 [DBID]
NSC75600 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 428.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 212.6±24.6 °C
Index of Refraction: 1.606
Molar Refractivity: 61.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 5.40
ACD/KOC (pH 5.5): 65.74
ACD/LogD (pH 7.4): -0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.04
Polar Surface Area: 53 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 177.0±3.0 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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-007  (Modified Grain method)
    Subcooled liquid VP: 7.32E-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):  281.8
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  175.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.59E-012  atm-m3/mole
   Group Method:   1.28E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.960E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -9.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9005
   Biowin2 (Non-Linear Model)     :   0.9513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0353  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8591  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3042
   Biowin6 (MITI Non-Linear Model):   0.1966
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4772
 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):  0.000976 Pa (7.32E-006 mm Hg)
  Log Koa (Koawin est  ): 12.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00307 
       Octanol/air (Koa) model:  0.689 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0999 
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.5304 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  989
      Log Koc:  2.995 

 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: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.711E+008  hours   (2.796E+007 days)
    Half-Life from Model Lake : 7.321E+009  hours   (3.05E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       2.56e-005       1.27         1000       
   Water     17              360          1000       
   Soil      82.7            720          1000       
   Sediment  0.254           3.24e+003    0          
     Persistence Time: 772 hr

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