ChemSpider 2D Image | 2-METHYL-3-(PYRROL-1-YL)ANILINE | C11H12N2

2-METHYL-3-(PYRROL-1-YL)ANILINE

  • Molecular FormulaC11H12N2
  • Average mass172.226 Da
  • Monoisotopic mass172.100052 Da
  • ChemSpider ID2044258

More details:

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

137352-75-1 [RN]
2-Methyl-3-(1H-pyrrol-1-yl)anilin [German] [ACD/IUPAC Name]
2-Methyl-3-(1H-pyrrol-1-yl)aniline [ACD/IUPAC Name]
2-Méthyl-3-(1H-pyrrol-1-yl)aniline [French] [ACD/IUPAC Name]
2-METHYL-3-(PYRROL-1-YL)ANILINE
Benzenamine, 2-methyl-3-(1H-pyrrol-1-yl)- [ACD/Index Name]
[137352-75-1] [RN]
[2-methyl-3-(1H-pyrrol-1-yl)phenyl]amine
2-METHYL-3-OXO-2,3-DIHYDRO-1H-ISOINDOLE-4-CARBOXYLIC ACID
2-methyl-3-pyrrol-1-ylaniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03791180 [DBID]
BAS 12899293 [DBID]
ZINC00168178 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 334.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.8±3.0 kJ/mol
    Flash Point: 156.2±25.9 °C
    Index of Refraction: 1.591
    Molar Refractivity: 53.8±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.26
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 24.66
    ACD/KOC (pH 5.5): 344.69
    ACD/LogD (pH 7.4): 2.14
    ACD/BCF (pH 7.4): 24.76
    ACD/KOC (pH 7.4): 346.10
    Polar Surface Area: 31 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 41.1±7.0 dyne/cm
    Molar Volume: 159.3±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000124  (Modified Grain method)
    Subcooled liquid VP: 0.000641 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):  687.1
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  987.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-011  atm-m3/mole
   Group Method:   4.45E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.090E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -9.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4865
   Biowin2 (Non-Linear Model)     :   0.3172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6088  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1410
   Biowin6 (MITI Non-Linear Model):   0.0741
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4815
 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):  0.0855 Pa (0.000641 mm Hg)
  Log Koa (Koawin est  ): 11.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.51E-005 
       Octanol/air (Koa) model:  0.0867 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00127 
       Mackay model           :  0.0028 
       Octanol/air (Koa) model:  0.874 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1548
      Log Koc:  3.190 

 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 = 1.050 (BCF = 11.23)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.727E+006  hours   (7.194E+004 days)
    Half-Life from Model Lake : 1.884E+007  hours   (7.849E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.0037          1.28         1000       
   Water     19.1            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


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