ChemSpider 2D Image | 4-(2,4-Dichlorophenyl)-N,N-diethyl-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide | C16H19Cl2N3OS

4-(2,4-Dichlorophenyl)-N,N-diethyl-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide

  • Molecular FormulaC16H19Cl2N3OS
  • Average mass372.313 Da
  • Monoisotopic mass371.062592 Da
  • ChemSpider ID2212585

More details:

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

4-(2,4-Dichlorophenyl)-N,N-diethyl-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide [ACD/IUPAC Name]
4-(2,4-Dichlorophényl)-N,N-diéthyl-6-méthyl-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
4-(2,4-Dichlorphenyl)-N,N-diethyl-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidincarboxamid [German] [ACD/IUPAC Name]
5-Pyrimidinecarboxamide, 4-(2,4-dichlorophenyl)-N,N-diethyl-1,2,3,4-tetrahydro-6-methyl-2-thioxo- [ACD/Index Name]
4-(2,4-dichlorophenyl)-N,N-diethyl-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
6-(2,4-dichlorophenyl)-N,N-diethyl-4-methyl-2-sulfanyl-1,6-dihydropyrimidine-5-carboxamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 494.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 252.9±31.5 °C
Index of Refraction: 1.636
Molar Refractivity: 98.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 178.41
ACD/KOC (pH 5.5): 1422.87
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 178.34
ACD/KOC (pH 7.4): 1422.32
Polar Surface Area: 76 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 59.2±5.0 dyne/cm
Molar Volume: 274.7±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-011  (Modified Grain method)
    Subcooled liquid VP: 3.7E-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):  13.01
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7443 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.075E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -11.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6258
   Biowin2 (Non-Linear Model)     :   0.2836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8548  (months      )
   Biowin4 (Primary Survey Model) :   3.3908  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0149
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5442
 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):  4.93E-007 Pa (3.7E-009 mm Hg)
  Log Koa (Koawin est  ): 14.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.08 
       Octanol/air (Koa) model:  147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.4325 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.670 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.005E+004
      Log Koc:  4.002 

 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 = 1.592 (BCF = 39.1)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.889E+010  hours   (1.204E+009 days)
    Half-Life from Model Lake : 3.152E+011  hours   (1.313E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       7.23e-005       0.986        1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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