ChemSpider 2D Image | N-(4-Chlorophenyl)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]acetamide | C22H18ClN3O2S

N-(4-Chlorophenyl)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]acetamide

  • Molecular FormulaC22H18ClN3O2S
  • Average mass423.915 Da
  • Monoisotopic mass423.080811 Da
  • ChemSpider ID1005539

More details:

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

N-(4-Chlorophenyl)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]acetamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-2-[5-(3,4-diméthylphényl)-4-oxothiéno[2,3-d]pyrimidin-3(4H)-yl]acétamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]acetamid [German] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidine-3(4H)-acetamide, N-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-4-oxo- [ACD/Index Name]
2-[5-(3,4-dimethylphenyl)-4-oxo(3-hydrothiopheno[2,3-d]pyrimidin-3-yl)]-N-(4-chlorophenyl)acetamide
449193-20-8 [RN]
N-(4-chlorophenyl)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

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

ZINC00952347 [DBID]

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: 1.685
Molar Refractivity: 117.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1103.25
ACD/KOC (pH 5.5): 5242.57
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1103.24
ACD/KOC (pH 7.4): 5242.57
Polar Surface Area: 90 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 52.5±7.0 dyne/cm
Molar Volume: 309.3±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-015  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  0.368
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12044 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.320E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -11.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8929
   Biowin2 (Non-Linear Model)     :   0.8191
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7976  (months      )
   Biowin4 (Primary Survey Model) :   3.3446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0791
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1435
 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):  3E-010 Pa (2.25E-012 mm Hg)
  Log Koa (Koawin est  ): 15.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+004 
       Octanol/air (Koa) model:  1.97E+003 
   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 =  57.1195 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.247 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    :  9.718E+004
      Log Koc:  4.988 

 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 = 2.700 (BCF = 501.6)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.507E+010  hours   (6.278E+008 days)
    Half-Life from Model Lake : 1.644E+011  hours   (6.849E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.0671          4.5          1000       
   Water     10.4            1.44e+003    1000       
   Soil      81              2.88e+003    1000       
   Sediment  8.53            1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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