ChemSpider 2D Image | 1-(3,4-Dimethylphenyl)-2,5-dimethyl-1H-pyrrole | C14H17N

1-(3,4-Dimethylphenyl)-2,5-dimethyl-1H-pyrrole

  • Molecular FormulaC14H17N
  • Average mass199.292 Da
  • Monoisotopic mass199.136093 Da
  • ChemSpider ID1732346

More details:

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

1-(3,4-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol [German] [ACD/IUPAC Name]
1-(3,4-Dimethylphenyl)-2,5-dimethyl-1H-pyrrole [ACD/IUPAC Name]
1-(3,4-Dimethyl-phenyl)-2,5-dimethyl-1H-pyrrole
1-(3,4-Diméthylphényl)-2,5-diméthyl-1H-pyrrole [French] [ACD/IUPAC Name]
1H-Pyrrole, 1-(3,4-dimethylphenyl)-2,5-dimethyl- [ACD/Index Name]
92596-42-4 [RN]
MFCD00839340 [MDL number]

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

ZINC03186087 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 319.3±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 146.9±24.8 °C
Index of Refraction: 1.538
Molar Refractivity: 65.2±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2319.34
ACD/KOC (pH 5.5): 8923.27
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2319.34
ACD/KOC (pH 7.4): 8923.27
Polar Surface Area: 5 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 30.5±7.0 dyne/cm
Molar Volume: 208.2±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000268  (Modified Grain method)
    Subcooled liquid VP: 0.00105 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):  3.297
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5766 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-008  atm-m3/mole
   Group Method:   2.23E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.132E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -5.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8713
   Biowin2 (Non-Linear Model)     :   0.9232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4593  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2861  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3262
   Biowin6 (MITI Non-Linear Model):   0.1981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1282
 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):  0.14 Pa (0.00105 mm Hg)
  Log Koa (Koawin est  ): 10.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-005 
       Octanol/air (Koa) model:  0.0083 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000773 
       Mackay model           :  0.00171 
       Octanol/air (Koa) model:  0.399 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5440 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.48E+004
      Log Koc:  4.395 

 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 = 3.021 (BCF = 1049)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      372.1  hours   (15.5 days)
    Half-Life from Model Lake :       4178  hours   (174.1 days)

 Removal In Wastewater Treatment:
    Total removal:              71.61  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.95  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0466          1.28         1000       
   Water     13.1            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  20.6            8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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