ChemSpider 2D Image | 5-METHOXY-2-(PYRROL-1-YL)ANILINE | C11H12N2O

5-METHOXY-2-(PYRROL-1-YL)ANILINE

  • Molecular FormulaC11H12N2O
  • Average mass188.226 Da
  • Monoisotopic mass188.094955 Da
  • ChemSpider ID2045091

More details:

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

59194-26-2 [RN]
5-Methoxy-2-(1H-pyrrol-1-yl)anilin [German] [ACD/IUPAC Name]
5-Methoxy-2-(1H-pyrrol-1-yl)aniline [ACD/IUPAC Name]
5-Méthoxy-2-(1H-pyrrol-1-yl)aniline [French] [ACD/IUPAC Name]
5-methoxy-2-(1H-pyrrol-1-yl)Benzenamine
5-METHOXY-2-(PYRROL-1-YL)ANILINE
Benzenamine, 5-methoxy-2-(1H-pyrrol-1-yl)- [ACD/Index Name]
[59194-26-2] [RN]
5-methoxy-2-pyrrol-1-ylaniline
5-Methoxy-2-pyrrol-1-yl-phenylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC00170374 [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: 345.3±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.9±3.0 kJ/mol
    Flash Point: 162.6±25.1 °C
    Index of Refraction: 1.580
    Molar Refractivity: 55.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.70
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 14.44
    ACD/KOC (pH 5.5): 235.31
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 14.45
    ACD/KOC (pH 7.4): 235.40
    Polar Surface Area: 40 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 42.1±7.0 dyne/cm
    Molar Volume: 165.8±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000312 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):  1437
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1702.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-013  atm-m3/mole
   Group Method:   3.38E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.186E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -10.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5561
   Biowin2 (Non-Linear Model)     :   0.6631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5901  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5449  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2476
   Biowin6 (MITI Non-Linear Model):   0.1244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0113
 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):  0.0416 Pa (0.000312 mm Hg)
  Log Koa (Koawin est  ): 12.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21E-005 
       Octanol/air (Koa) model:  0.562 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0026 
       Mackay model           :  0.00574 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00417 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  666.5
      Log Koc:  2.824 

 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 = 0.691 (BCF = 4.911)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.377E+006  hours   (9.902E+004 days)
    Half-Life from Model Lake : 2.593E+007  hours   (1.08E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.00334         1.28         1000       
   Water     27              900          1000       
   Soil      72.9            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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