ChemSpider 2D Image | TOLMETIN | C15H15NO3

TOLMETIN

  • Molecular FormulaC15H15NO3
  • Average mass257.284 Da
  • Monoisotopic mass257.105194 Da
  • ChemSpider ID5308

More details:



Featured data source



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

[1-Methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid [ACD/IUPAC Name]
[1-Methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]essigsäure [German] [ACD/IUPAC Name]
1H-Pyrrole-2-acetic acid, 1-methyl-5-(4-methylbenzoyl)- [ACD/Index Name]
1-Methyl-5-(p-toluoyl)-2-pyrroleacetic acid
247-497-2 [EINECS]
26171-23-3 [RN]
2861
Acide [1-méthyl-5-(4-méthylbenzoyl)-1H-pyrrol-2-yl]acétique [French] [ACD/IUPAC Name]
D8K2JPN18B
TOLMETIN [USAN]
More...

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

BRN 0485305 [DBID]
C07149 [DBID]
CCRIS 4693 [DBID]
D02355 [DBID]
DivK1c_000213 [DBID]
HSDB 3403 [DBID]
KBio1_000213 [DBID]
KBio2_001415 [DBID]
KBio2_003983 [DBID]
KBio2_006551 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 483.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 246.0±27.3 °C
Index of Refraction: 1.582
Molar Refractivity: 72.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 1.98
ACD/KOC (pH 5.5): 24.24
ACD/LogD (pH 7.4): -0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 59 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 218.0±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) =  2.56
    Log Kow (Exper. database match) =  2.79
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-007  (Modified Grain method)
    MP  (exp database):  156 dec deg C
    Subcooled liquid VP: 4.04E-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):  221.7
       log Kow used: 2.79 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1196.2 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 :   6.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.825E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (exp database)
  Log Kaw used:  -10.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8139
   Biowin2 (Non-Linear Model)     :   0.6681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8230  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2811
   Biowin6 (MITI Non-Linear Model):   0.1180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5147
 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):  0.000539 Pa (4.04E-006 mm Hg)
  Log Koa (Koawin est  ): 13.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00557 
       Octanol/air (Koa) model:  5.86 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.167 
       Mackay model           :  0.308 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.4559 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  252.7
      Log Koc:  2.403 

 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: 2.79 (expkow database)

 Volatilization from Water:
    Henry LC:  6.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.486E+009  hours   (6.192E+007 days)
    Half-Life from Model Lake : 1.621E+010  hours   (6.754E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       1.33e-005       1.49         1000       
   Water     17.4            360          1000       
   Soil      82.4            720          1000       
   Sediment  0.199           3.24e+003    0          
     Persistence Time: 767 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form