ChemSpider 2D Image | N-(4-Chloro-2-methoxy-5-methylphenyl)-2-[(3,5,6-trimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide | C19H20ClN3O3S2

N-(4-Chloro-2-methoxy-5-methylphenyl)-2-[(3,5,6-trimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

  • Molecular FormulaC19H20ClN3O3S2
  • Average mass437.963 Da
  • Monoisotopic mass437.063446 Da
  • ChemSpider ID1457959

More details:

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

Acetamide, N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(3,4-dihydro-3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)thio]- [ACD/Index Name]
N-(4-Chlor-2-methoxy-5-methylphenyl)-2-[(3,5,6-trimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2-methoxy-5-methylphenyl)-2-[(3,5,6-trimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(4-Chloro-2-méthoxy-5-méthylphényl)-2-[(3,5,6-triméthyl-4-oxo-3,4-dihydrothiéno[2,3-d]pyrimidin-2-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
760196-44-9 [RN]
AC1LZ33P
AGN-PC-0KA1FS
AKOS002189225
MCULE-1781376506
MolPort-000-459-604
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.669
    Molar Refractivity: 114.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 785.69
    ACD/KOC (pH 5.5): 4111.68
    ACD/LogD (pH 7.4): 4.11
    ACD/BCF (pH 7.4): 785.66
    ACD/KOC (pH 7.4): 4111.52
    Polar Surface Area: 125 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 49.7±7.0 dyne/cm
    Molar Volume: 308.0±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-014  (Modified Grain method)
    Subcooled liquid VP: 7.19E-012 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):  1.06
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.69445 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.415E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -14.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0728
   Biowin2 (Non-Linear Model)     :   0.9843
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6336  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3329  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0549
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9633
 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):  9.59E-010 Pa (7.19E-012 mm Hg)
  Log Koa (Koawin est  ): 18.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13E+003 
       Octanol/air (Koa) model:  9.71E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.1611 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9425
      Log Koc:  3.974 

 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 = 2.207 (BCF = 161)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.366E+013  hours   (1.403E+012 days)
    Half-Life from Model Lake : 3.672E+014  hours   (1.53E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       1.53e-005       5.02         1000       
   Water     4.32            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.996           3.89e+004    0          
     Persistence Time: 7.9e+003 hr

    Click to predict properties on the Chemicalize site


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