ChemSpider 2D Image | (2E)-2-Buten-1-yl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C16H16Cl2N2O3

(2E)-2-Buten-1-yl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC16H16Cl2N2O3
  • Average mass355.216 Da
  • Monoisotopic mass354.053802 Da
  • ChemSpider ID4492498

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Buten-1-yl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
(2E)-2-Buten-1-yl-4-(3,4-dichlorphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-(3,4-Dichlorophényl)-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de (2E)-2-butén-1-yle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-6-methyl-2-oxo-, (2E)-2-buten-1-yl ester [ACD/Index Name]
(2E)-but-2-en-1-yl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
(2E)but-2-enyl 6-(3,4-dichlorophenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate
5-pyrimidinecarboxylic acid, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-6-methyl-2-oxo-, (2E)-2-butenyl ester

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

BAS 00915891 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 466.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 235.7±28.7 °C
Index of Refraction: 1.563
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 455.10
ACD/KOC (pH 5.5): 2781.48
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 454.55
ACD/KOC (pH 7.4): 2778.10
Polar Surface Area: 67 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 273.1±3.0 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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-009  (Modified Grain method)
    Subcooled liquid VP: 1.01E-007 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):  2.877
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.209E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -10.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4962
   Biowin2 (Non-Linear Model)     :   0.4642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4395  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5026  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0889
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6477
 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):  1.35E-005 Pa (1.01E-007 mm Hg)
  Log Koa (Koawin est  ): 14.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.223 
       Octanol/air (Koa) model:  130 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.889 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.1705 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  99.7705 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.393 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.286 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.393749 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    27.393749 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.918 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9081
      Log Koc:  3.958 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.607E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.917  years  
  Kb Half-Life at pH 7:      39.173  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.277 (BCF = 189.1)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.217E+009  hours   (1.34E+008 days)
    Half-Life from Model Lake :  3.51E+010  hours   (1.462E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       3.18e-005       0.908        1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.93            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

Click to predict properties on the Chemicalize site


Advertisement