ChemSpider 2D Image | 2,5-Dimethyl-1H-pyrrole-3-carboxylic acid | C7H9NO2

2,5-Dimethyl-1H-pyrrole-3-carboxylic acid

  • Molecular FormulaC7H9NO2
  • Average mass139.152 Da
  • Monoisotopic mass139.063324 Da
  • ChemSpider ID258537

More details:






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

1H-Pyrrole-3-carboxylic acid, 2,5-dimethyl- [ACD/Index Name]
2,5-Dimethyl-1H-pyrrol-3-carbonsäure [German] [ACD/IUPAC Name]
2,5-Dimethyl-1H-pyrrole-3-carboxylic acid [ACD/IUPAC Name]
57338-76-8 [RN]
Acide 2,5-diméthyl-1H-pyrrole-3-carboxylique [French] [ACD/IUPAC Name]
[57338-76-8] [RN]
2,5-dimethyl pyrrole-3-carboxylic acid
2,5-Dimethyl-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
2,5-Dimethyl-1H-Pyrrole-3-Carboxylic Acid (en)
2,5-dimethyl-1h-pyrrole-3-carboxylicacid
More...

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

MFCD00203874 [DBID]
BAS 04207073 [DBID]
CCRIS 4693 [DBID]
NSC159223 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-00674]
    • Safety:

      20/21/22 Novochemy [NC-00674]
      20/21/36/37/39 Novochemy [NC-00674]
      26-37 Alfa Aesar B20635
      36/37/38 Alfa Aesar B20635
      GHS07; GHS09 Novochemy [NC-00674]
      H304; H332 Novochemy [NC-00674]
      H315-H319-H335 Alfa Aesar B20635
      IRRITANT Matrix Scientific 008524
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-00674]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B20635
      R22 Novochemy [NC-00674]
      Warning Alfa Aesar B20635
      Warning Novochemy [NC-00674]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B20635

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

Density: 1.2±0.1 g/cm3
Boiling Point: 318.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 146.4±26.5 °C
Index of Refraction: 1.575
Molar Refractivity: 37.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 6.49
ACD/KOC (pH 5.5): 104.98
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.49
Polar Surface Area: 53 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 112.8±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000492  (Modified Grain method)
    Subcooled liquid VP: 0.00213 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):  2200
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2386.4 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 :   2.22E-010  atm-m3/mole
   Group Method:   1.25E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.095E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -8.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9675
   Biowin2 (Non-Linear Model)     :   0.9901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8298  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7663
   Biowin6 (MITI Non-Linear Model):   0.8439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2627
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.284 Pa (0.00213 mm Hg)
  Log Koa (Koawin est  ): 9.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-005 
       Octanol/air (Koa) model:  0.00191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000381 
       Mackay model           :  0.000844 
       Octanol/air (Koa) model:  0.133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.8277 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.326 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000613 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.04
      Log Koc:  1.323 

 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: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.525E+006  hours   (2.302E+005 days)
    Half-Life from Model Lake : 6.028E+007  hours   (2.512E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.00244         2.65         1000       
   Water     24.6            360          1000       
   Soil      75.3            720          1000       
   Sediment  0.0749          3.24e+003    0          
     Persistence Time: 689 hr




                    

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