ChemSpider 2D Image | 1-(2-Methoxyethyl)-4,5-dimethyl-3-(phenylsulfonyl)-1H-pyrrol-2-amine | C15H20N2O3S

1-(2-Methoxyethyl)-4,5-dimethyl-3-(phenylsulfonyl)-1H-pyrrol-2-amine

  • Molecular FormulaC15H20N2O3S
  • Average mass308.396 Da
  • Monoisotopic mass308.119476 Da
  • ChemSpider ID2046896

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

1-(2-Methoxyethyl)-4,5-dimethyl-3-(phenylsulfonyl)-1H-pyrrol-2-amin [German] [ACD/IUPAC Name]
1-(2-Methoxyethyl)-4,5-dimethyl-3-(phenylsulfonyl)-1H-pyrrol-2-amine [ACD/IUPAC Name]
1-(2-Méthoxyéthyl)-4,5-diméthyl-3-(phénylsulfonyl)-1H-pyrrol-2-amine [French] [ACD/IUPAC Name]
1H-Pyrrol-2-amine, 1-(2-methoxyethyl)-4,5-dimethyl-3-(phenylsulfonyl)- [ACD/Index Name]
860648-70-0 [RN]
1-(2-methoxyethyl)-4,5-dimethyl-3-(phenylsulfonyl)-1H-pyrrol-2-ylamine
1-(2-methoxyethyl)-4,5-dimethyl-3-(phenylsulfonyl)pyrrole-2-ylamine
3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethyl-1H-pyrrol-2-amine
3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-amine
3-Benzenesulfonyl-1-(2-methoxy-ethyl)-4,5-dimethyl-1H-pyrrol-2-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04038142 [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: 519.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.1±30.1 °C
    Index of Refraction: 1.582
    Molar Refractivity: 83.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 52.72
    ACD/KOC (pH 5.5): 594.53
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 52.72
    ACD/KOC (pH 7.4): 594.55
    Polar Surface Area: 83 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 44.6±7.0 dyne/cm
    Molar Volume: 248.8±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-009  (Modified Grain method)
    Subcooled liquid VP: 3.45E-007 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):  240.1
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  166.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.028E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -11.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2570
   Biowin2 (Non-Linear Model)     :   0.0229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2463  (months      )
   Biowin4 (Primary Survey Model) :   3.1525  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1383
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7291
 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):  4.6E-005 Pa (3.45E-007 mm Hg)
  Log Koa (Koawin est  ): 13.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0652 
       Octanol/air (Koa) model:  8.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.702 
       Mackay model           :  0.839 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.3784 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.771 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  717.5
      Log Koc:  2.856 

 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 = 0.796 (BCF = 6.257)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.717E+010  hours   (7.152E+008 days)
    Half-Life from Model Lake : 1.873E+011  hours   (7.802E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       1.91e-006       1.21         1000       
   Water     24.5            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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