ChemSpider 2D Image | MFCD00023801 | C13H13N3O2S

MFCD00023801

  • Molecular FormulaC13H13N3O2S
  • Average mass275.326 Da
  • Monoisotopic mass275.072845 Da
  • ChemSpider ID635256

More details:

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

(5E)-5-[4-(dimethylamino)benzylidene]-2-sulfanyl-4,6(1H,5H)-pyrimidinedione
(5Z)-5-[4-(Dimethylamino)benzylidene]-6-hydroxy-2-sulfanylpyrimidin-4(5H)-one
27430-15-5 [RN]
4(5H)-pyrimidinone, 5-[[4-(dimethylamino)phenyl]methylene]-6-hydroxy-2-mercapto-, (5Z)-
4,5-dimethylaminobenzylidene-2-thiobarbituric acid
4,6(1H,5H)-Pyrimidinedione, 5-[[4-(dimethylamino)phenyl]methylene]dihydro-2-thioxo- [ACD/Index Name]
5-(4-(DIMETHYLAMINO)BENZYLIDENE)-2-MERCAPTO-4,6(3H,5H)-PYRIMIDINEDIONE
5-(4-(DIMETHYLAMINO)BENZYLIDENE)-2-THIOBARBITURIC ACID
5-(4-Dimethylamino-benzylidene)-2-thioxo-dihydro-pyrimidine-4,6-dione
5-[4-(Dimethylamino)benzyliden]-2-thioxodihydro-4,6(1H,5H)-pyrimidindion [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/30739043 [DBID]
BAS 00268964 [DBID]
NCIOpen2_006091 [DBID]
NSC 90755 [DBID]
NSC90755 [DBID]
ZINC00136834 [DBID]
ZINC00263507 [DBID]
ZINC04247058 [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: 1.676
Molar Refractivity: 75.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.29
ACD/KOC (pH 5.5): 33.51
ACD/LogD (pH 7.4): -0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.10
Polar Surface Area: 94 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 200.2±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-012  (Modified Grain method)
    Subcooled liquid VP: 4.27E-010 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):  457.9
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  520.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.369E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -11.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8315
   Biowin2 (Non-Linear Model)     :   0.9054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2275  (months      )
   Biowin4 (Primary Survey Model) :   3.5734  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1014
   Biowin6 (MITI Non-Linear Model):   0.0190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9889
 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):  5.69E-008 Pa (4.27E-010 mm Hg)
  Log Koa (Koawin est  ): 12.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.7 
       Octanol/air (Koa) model:  2.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.1749 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 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    :  44.11
      Log Koc:  1.645 

 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 = 0.716 (BCF = 5.202)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.716E+009  hours   (1.965E+008 days)
    Half-Life from Model Lake : 5.145E+010  hours   (2.144E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.00491         1.05         1000       
   Water     27.4            1.44e+003    1000       
   Soil      72.5            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.63e+003 hr

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