ChemSpider 2D Image | 2-Chloro-5-(5-{(Z)-[1-(4-methylphenyl)-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene]methyl}-2-furyl)benzoate | C23H14ClN2O5S

2-Chloro-5-(5-{(Z)-[1-(4-methylphenyl)-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene]methyl}-2-furyl)benzoate

  • Molecular FormulaC23H14ClN2O5S
  • Average mass465.886 Da
  • Monoisotopic mass465.031738 Da
  • ChemSpider ID1376313

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

2-Chlor-5-(5-{(Z)-[1-(4-methylphenyl)-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinyliden]methyl}-2-furyl)benzoat [German] [ACD/IUPAC Name]
2-Chloro-5-(5-{(Z)-[1-(4-methylphenyl)-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene]methyl}-2-furyl)benzoate [ACD/IUPAC Name]
2-Chloro-5-(5-{(Z)-[1-(4-méthylphényl)-4,6-dioxo-2-thioxotétrahydro-5(2H)-pyrimidinylidène]méthyl}-2-furyl)benzoate [French] [ACD/IUPAC Name]
Benzoic acid, 2-chloro-5-[5-[(Z)-[tetrahydro-1-(4-methylphenyl)-4,6-dioxo-2-thioxo-5(2H)-pyrimidinylidene]methyl]-2-furanyl]-, ion(1-) [ACD/Index Name]

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

ZINC08383413 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.20
ACD/LogD (pH 7.4): -0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  778.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  342.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-019  (Modified Grain method)
    Subcooled liquid VP: 1.26E-015 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):  0.04667
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.015E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -14.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9947
   Biowin2 (Non-Linear Model)     :   0.9396
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8654  (months      )
   Biowin4 (Primary Survey Model) :   3.3589  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0811
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7405
 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):  1.68E-013 Pa (1.26E-015 mm Hg)
  Log Koa (Koawin est  ): 19.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+007 
       Octanol/air (Koa) model:  1.01E+007 
   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 =  81.1215 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.582 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  2992
      Log Koc:  3.476 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.501E+013  hours   (6.253E+011 days)
    Half-Life from Model Lake : 1.637E+014  hours   (6.821E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.0404          2.55         1000       
   Water     7.44            1.44e+003    1000       
   Soil      61.1            2.88e+003    1000       
   Sediment  31.4            1.3e+004     0          
     Persistence Time: 2.54e+003 hr

Click to predict properties on the Chemicalize site


Advertisement