ChemSpider 2D Image | 2-Methyl-1-(3-Morpholinopropyl)-5-Phenyl-1H-Pyrrole-3-Carboxylic Acid | C19H24N2O3

2-Methyl-1-(3-Morpholinopropyl)-5-Phenyl-1H-Pyrrole-3-Carboxylic Acid

  • Molecular FormulaC19H24N2O3
  • Average mass328.405 Da
  • Monoisotopic mass328.178680 Da
  • ChemSpider ID2018557

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

1H-Pyrrole-3-carboxylic acid, 2-methyl-1-[3-(4-morpholinyl)propyl]-5-phenyl- [ACD/Index Name]
2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-3-carboxylic acid
2-Methyl-1-(3-Morpholinopropyl)-5-Phenyl-1H-Pyrrole-3-Carboxylic Acid
2-Methyl-1-[3-(4-morpholinyl)propyl]-5-phenyl-1H-pyrrol-3-carbonsäure [German] [ACD/IUPAC Name]
2-Methyl-1-[3-(4-morpholinyl)propyl]-5-phenyl-1H-pyrrole-3-carboxylic acid [ACD/IUPAC Name]
2-Methyl-1-[3-(morpholin-4-yl)propyl]-5-phenyl-1H-pyrrole-3-carboxylic acid
306936-20-9 [RN]
Acide 2-méthyl-1-[3-(4-morpholinyl)propyl]-5-phényl-1H-pyrrole-3-carboxylique [French] [ACD/IUPAC Name]
[306936-20-9] [RN]
1H-PYRROLE-3-CARBOXYLICACID, 2-METHYL-1-[3-(4-MORPHOLINYL)PROPYL]-5-PHENYL-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01567236 [DBID]
Maybridge1_008371 [DBID]
ZINC00113752 [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: 523.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 270.5±30.1 °C
    Index of Refraction: 1.595
    Molar Refractivity: 93.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 4.44
    ACD/KOC (pH 5.5): 35.28
    ACD/LogD (pH 7.4): 1.47
    ACD/BCF (pH 7.4): 2.83
    ACD/KOC (pH 7.4): 22.48
    Polar Surface Area: 55 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 274.7±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-010  (Modified Grain method)
    Subcooled liquid VP: 5.67E-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):  10.01
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.61 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.901E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -13.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3982
   Biowin2 (Non-Linear Model)     :   0.0753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2450  (months      )
   Biowin4 (Primary Survey Model) :   3.0203  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3466
   Biowin6 (MITI Non-Linear Model):   0.1002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3587
 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):  7.56E-006 Pa (5.67E-008 mm Hg)
  Log Koa (Koawin est  ): 16.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.397 
       Octanol/air (Koa) model:  7.98E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.0159 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2739
      Log Koc:  3.438 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.359E+011  hours   (2.233E+010 days)
    Half-Life from Model Lake : 5.846E+012  hours   (2.436E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       2.15e-007       1.16         1000       
   Water     9.36            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.658           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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