ChemSpider 2D Image | 2-({(E)-[1-(3-Chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}amino)phenol | C19H17ClN2O

2-({(E)-[1-(3-Chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}amino)phenol

  • Molecular FormulaC19H17ClN2O
  • Average mass324.804 Da
  • Monoisotopic mass324.102936 Da
  • ChemSpider ID1072469

  • Double-bond stereo - Double-bond stereo

More details:

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

2-({(E)-[1-(3-Chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}amino)phenol
2-[(E)-{[1-(3-Chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}amino]phenol [ACD/IUPAC Name]
2-[(E)-{[1-(3-Chlorophényl)-2,5-diméthyl-1H-pyrrol-3-yl]méthylène}amino]phénol [French] [ACD/IUPAC Name]
2-[(E)-{[1-(3-Chlorphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylen}amino]phenol [German] [ACD/IUPAC Name]
Phenol, 2-[[(1E)-[1-(3-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene]amino]- [ACD/Index Name]
(E)-2-(((1-(3-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)amino)phenol
2-({(E)-[1-(3-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}amino)phenol
2-({[1-(3-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}amino)phenol [ACD/IUPAC Name]
2-{[1-(3-Chloro-phenyl)-2,5-dimethyl-1H-pyrrol-3-ylmethylene]-amino}-phenol
359801-75-5 [RN]

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

ZINC01095637 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 533.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 276.1±30.1 °C
    Index of Refraction: 1.609
    Molar Refractivity: 94.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 4.68
    ACD/BCF (pH 5.5): 2130.62
    ACD/KOC (pH 5.5): 8393.24
    ACD/LogD (pH 7.4): 4.68
    ACD/BCF (pH 7.4): 2126.82
    ACD/KOC (pH 7.4): 8378.27
    Polar Surface Area: 38 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 42.3±7.0 dyne/cm
    Molar Volume: 273.3±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9E-010  (Modified Grain method)
    Subcooled liquid VP: 5.06E-008 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):  1.442
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7374 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.667E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -11.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6356
   Biowin2 (Non-Linear Model)     :   0.1742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1815  (months      )
   Biowin4 (Primary Survey Model) :   3.1164  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0366
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0548
 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):  6.75E-006 Pa (5.06E-008 mm Hg)
  Log Koa (Koawin est  ): 16.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.445 
       Octanol/air (Koa) model:  1.37E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.3520 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.187E+006
      Log Koc:  6.503 

 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 = 3.235 (BCF = 1717)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.864E+010  hours   (7.768E+008 days)
    Half-Life from Model Lake : 2.034E+011  hours   (8.474E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       4.96e-006       1.27         1000       
   Water     5.71            1.44e+003    1000       
   Soil      72.2            2.88e+003    1000       
   Sediment  22.1            1.3e+004     0          
     Persistence Time: 3.64e+003 hr

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