ChemSpider 2D Image | CG-400549 | C19H20N2O2S

CG-400549

  • Molecular FormulaC19H20N2O2S
  • Average mass340.439 Da
  • Monoisotopic mass340.124542 Da
  • ChemSpider ID10019391

More details:

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

1-(3-Amino-2-methylbenzyl)-4-(2-(thiophen-2-yl)ethoxy)pyridin-2(1H)-one
1-(3-Amino-2-methylbenzyl)-4-[2-(2-thienyl)ethoxy]-2(1H)-pyridinon [German] [ACD/IUPAC Name]
1-(3-Amino-2-methylbenzyl)-4-[2-(2-thienyl)ethoxy]-2(1H)-pyridinone [ACD/IUPAC Name]
1-(3-Amino-2-méthylbenzyl)-4-[2-(2-thiényl)éthoxy]-2(1H)-pyridinone [French] [ACD/IUPAC Name]
2(1H)-Pyridinone, 1-[(3-amino-2-methylphenyl)methyl]-4-[2-(2-thienyl)ethoxy]- [ACD/Index Name]
4X6T64D64X
934628-27-0 [RN]
CG-400549
[934628-27-0] [RN]
1-(3-Amino-2-methylbenzyl)-4-(2-thiophen-2-yl-ethoxy)-2-pyridone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 607.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 321.0±31.5 °C
    Index of Refraction: 1.655
    Molar Refractivity: 98.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 35.61
    ACD/KOC (pH 5.5): 444.33
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 36.93
    ACD/KOC (pH 7.4): 460.74
    Polar Surface Area: 84 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 59.5±5.0 dyne/cm
    Molar Volume: 267.5±5.0 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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-011  (Modified Grain method)
    Subcooled liquid VP: 9.85E-009 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):  42.36
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  163.09 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Vinyl/Allyl Ethers
       Thiophenes
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.418E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -12.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3238
   Biowin2 (Non-Linear Model)     :   0.0350
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0993  (months      )
   Biowin4 (Primary Survey Model) :   3.3068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2829
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5349
 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):  1.31E-006 Pa (9.85E-009 mm Hg)
  Log Koa (Koawin est  ): 15.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28 
       Octanol/air (Koa) model:  564 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.1122 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.395 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.050000 E-17 cm3/molecule-sec
      Half-Life =     0.283 Days (at 7E11 mol/cm3)
      Half-Life =      6.791 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5092
      Log Koc:  3.707 

 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 = 1.304 (BCF = 20.14)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.548E+011  hours   (1.062E+010 days)
    Half-Life from Model Lake : 2.779E+012  hours   (1.158E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       3.12e-006       0.805        1000       
   Water     13.6            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.141           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

    Click to predict properties on the Chemicalize site


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