ChemSpider 2D Image | N,N-Dimethyl-4-(2-methyl-5-phenyl-1H-pyrrol-1-yl)aniline | C19H20N2

N,N-Dimethyl-4-(2-methyl-5-phenyl-1H-pyrrol-1-yl)aniline

  • Molecular FormulaC19H20N2
  • Average mass276.375 Da
  • Monoisotopic mass276.162659 Da
  • ChemSpider ID678932

More details:

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

Benzenamine, N,N-dimethyl-4-(2-methyl-5-phenyl-1H-pyrrol-1-yl)- [ACD/Index Name]
N,N-Dimethyl-4-(2-methyl-5-phenyl-1H-pyrrol-1-yl)anilin [German] [ACD/IUPAC Name]
N,N-Dimethyl-4-(2-methyl-5-phenyl-1H-pyrrol-1-yl)aniline [ACD/IUPAC Name]
N,N-Diméthyl-4-(2-méthyl-5-phényl-1H-pyrrol-1-yl)aniline [French] [ACD/IUPAC Name]
330946-41-3 [RN]
Dimethyl-[4-(2-methyl-5-phenyl-pyrrol-1-yl)-phenyl]-amine
MFCD01873756
N,N-dimethyl-4-(2-methyl-5-phenylpyrrol-1-yl)aniline

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

ZINC00266619 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 436.3±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 217.7±25.4 °C
    Index of Refraction: 1.575
    Molar Refractivity: 89.8±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.56
    ACD/LogD (pH 5.5): 4.97
    ACD/BCF (pH 5.5): 3509.11
    ACD/KOC (pH 5.5): 11974.53
    ACD/LogD (pH 7.4): 4.97
    ACD/BCF (pH 7.4): 3536.95
    ACD/KOC (pH 7.4): 12069.53
    Polar Surface Area: 8 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 36.7±7.0 dyne/cm
    Molar Volume: 271.9±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-007  (Modified Grain method)
    Subcooled liquid VP: 4.07E-006 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):  0.6966
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.081E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -8.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5935
   Biowin2 (Non-Linear Model)     :   0.3181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2808  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0973  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0623
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6012
 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):  0.000543 Pa (4.07E-006 mm Hg)
  Log Koa (Koawin est  ): 13.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00553 
       Octanol/air (Koa) model:  18.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.166 
       Mackay model           :  0.307 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.6656 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.237 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.006E+005
      Log Koc:  5.003 

 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 = 3.251 (BCF = 1784)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.192E+007  hours   (9.134E+005 days)
    Half-Life from Model Lake : 2.392E+008  hours   (9.965E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.000317        1.27         1000       
   Water     7.5             900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  22.7            8.1e+003     0          
     Persistence Time: 2.34e+003 hr

    Click to predict properties on the Chemicalize site


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