ChemSpider 2D Image | 2,5-DIMETHYL-1-PHENYLPYRROLE-3-CARBOXALDEHYDE | C13H13NO

2,5-DIMETHYL-1-PHENYLPYRROLE-3-CARBOXALDEHYDE

  • Molecular FormulaC13H13NO
  • Average mass199.248 Da
  • Monoisotopic mass199.099716 Da
  • ChemSpider ID59886

More details:

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

1H-Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-phenyl- [ACD/Index Name]
2,5-Dimethyl-1-phenyl-1H-pyrrol-3-carbaldehyd [German] [ACD/IUPAC Name]
2,5-Dimethyl-1-phenyl-1H-pyrrole-3-carbaldehyde [ACD/IUPAC Name]
2,5-Diméthyl-1-phényl-1H-pyrrole-3-carbaldéhyde [French] [ACD/IUPAC Name]
2,5-Dimethyl-1-phenyl-1H-pyrrole-3-carboxaldehyde
2,5-DIMETHYL-1-PHENYLPYRROLE-3-CARBOXALDEHYDE
83-18-1 [RN]
Pyrrole-3-carboxaldehyde, 2,5-dimethyl-1-phenyl-
[83-18-1] [RN]
1092791-47-3 [RN]
More...

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

MFCD00051494 [DBID]
NSC 68230 [DBID]
NSC68230 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L05836

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

Density: 1.0±0.1 g/cm3
Boiling Point: 341.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 160.5±26.5 °C
Index of Refraction: 1.560
Molar Refractivity: 61.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 141.49
ACD/KOC (pH 5.5): 1205.30
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 141.49
ACD/KOC (pH 7.4): 1205.30
Polar Surface Area: 22 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 37.0±7.0 dyne/cm
Molar Volume: 191.2±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00035 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):  49.5
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.623 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-010  atm-m3/mole
   Group Method:   1.02E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.411E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -8.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1747
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6535  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6247  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6630
   Biowin6 (MITI Non-Linear Model):   0.7010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1393
 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):  0.0467 Pa (0.00035 mm Hg)
  Log Koa (Koawin est  ): 11.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E-005 
       Octanol/air (Koa) model:  0.169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00232 
       Mackay model           :  0.00512 
       Octanol/air (Koa) model:  0.931 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.0926 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00372 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1867
      Log Koc:  3.271 

 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 = 1.960 (BCF = 91.21)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.103E+004  hours   (3376 days)
    Half-Life from Model Lake :  8.84E+005  hours   (3.683E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.0327          1.29         1000       
   Water     15.4            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.991           8.1e+003     0          
     Persistence Time: 1.29e+003 hr

Click to predict properties on the Chemicalize site


Advertisement