ChemSpider 2D Image | (5E)-1-(3-Methylphenyl)-5-[(5-nitro-2-thienyl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione | C16H11N3O5S

(5E)-1-(3-Methylphenyl)-5-[(5-nitro-2-thienyl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC16H11N3O5S
  • Average mass357.341 Da
  • Monoisotopic mass357.041931 Da
  • ChemSpider ID1466343

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-1-(3-Methylphenyl)-5-[(5-nitro-2-thienyl)methylen]-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
(5E)-1-(3-Methylphenyl)-5-[(5-nitro-2-thienyl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
(5E)-1-(3-Méthylphényl)-5-[(5-nitro-2-thiényl)méthylène]-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
(5E)-1-(3-Methylphenyl)-5-[(5-nitro-2-thienyl)methylene]pyrimidine-2,4,6(1H,3H,5H)-trione
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-(3-methylphenyl)-5-[(5-nitro-2-thienyl)methylene]-, (5E)- [ACD/Index Name]
(5E)-1-(3-methylphenyl)-5-[(5-nitrothiophen-2-yl)methylidene]pyrimidine-2,4,6(1H,3H,5H)-trione
1-(3-methylphenyl)-5-[(5-nitro(2-thienyl))methylene]-1,3-dihydropyrimidine-2,4,6-trione
5-(5-Nitro-thiophen-2-ylmethylene)-1-m-tolyl-pyrimidine-2,4,6-trione

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

A2370/0100182 [DBID]
ZINC01192811 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.707
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.89
ACD/KOC (pH 5.5): 189.00
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 2.05
ACD/KOC (pH 7.4): 35.58
Polar Surface Area: 141 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 74.1±3.0 dyne/cm
Molar Volume: 232.6±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-016  (Modified Grain method)
    Subcooled liquid VP: 2.61E-013 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):  45.89
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4332 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.111E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -15.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3271
   Biowin2 (Non-Linear Model)     :   0.0180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1651  (months      )
   Biowin4 (Primary Survey Model) :   3.1553  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4416
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3959
 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):  3.48E-011 Pa (2.61E-013 mm Hg)
  Log Koa (Koawin est  ): 17.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E+004 
       Octanol/air (Koa) model:  2.79E+004 
   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 =  45.3156 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.832 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
   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    :  950.4
      Log Koc:  2.978 

 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 = 0.829 (BCF = 6.748)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.27E+013  hours   (2.196E+012 days)
    Half-Life from Model Lake : 5.749E+014  hours   (2.396E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.00118         3.95         1000       
   Water     23.4            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  0.0914          1.3e+004     0          
     Persistence Time: 1.88e+003 hr

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