ChemSpider 2D Image | (4,6-Dimethyl-2-pyrimidinyl)[(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)methyl]cyanamide | C15H13N5O3S

(4,6-Dimethyl-2-pyrimidinyl)[(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)methyl]cyanamide

  • Molecular FormulaC15H13N5O3S
  • Average mass343.360 Da
  • Monoisotopic mass343.073914 Da
  • ChemSpider ID568754

More details:

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

(4,6-Dimethyl-2-pyrimidinyl)[(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)methyl]cyanamid [German] [ACD/IUPAC Name]
(4,6-Dimethyl-2-pyrimidinyl)[(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)methyl]cyanamide [ACD/IUPAC Name]
(4,6-Diméthyl-2-pyrimidinyl)[(3-oxo-1,1-dioxydo-1,2-benzothiazol-2(3H)-yl)méthyl]cyanamide [French] [ACD/IUPAC Name]
(4,6-dimethylpyrimidin-2-yl)[(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)methyl]cyanamide
312585-67-4 [RN]
Cyanamide, (4,6-dimethyl-2-pyrimidinyl)[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]-
Cyanamide, N-(4,6-dimethyl-2-pyrimidinyl)-N-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]- [ACD/Index Name]
(4,6-Dimethyl-pyrimidin-2-yl)-(1,1,3-trioxo-1,3-dihydro-1λ*6*-benzo[d]isothiazol-2-ylmethyl)-cyanamide
(4,6-dimethylpyrimidin-2-yl)-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]cyanamide
2-{[cyano(4,6-dimethylpyrimidin-2-yl)amino]methyl}-2,3-dihydro-1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00608987 [DBID]
ChemDiv1_003423 [DBID]
ChemDivAM_000258 [DBID]
MLS000029391 [DBID]
SMR000009233 [DBID]
ZINC03092608 [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: 583.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.2±3.0 kJ/mol
    Flash Point: 306.6±32.9 °C
    Index of Refraction: 1.664
    Molar Refractivity: 84.8±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.38
    ACD/LogD (pH 5.5): 0.60
    ACD/BCF (pH 5.5): 1.68
    ACD/KOC (pH 5.5): 50.42
    ACD/LogD (pH 7.4): 0.60
    ACD/BCF (pH 7.4): 1.68
    ACD/KOC (pH 7.4): 50.42
    Polar Surface Area: 116 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 78.9±3.0 dyne/cm
    Molar Volume: 228.5±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-012  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  20.43
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.504 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiazolinone (iso-)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.157E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -6.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6934
   Biowin2 (Non-Linear Model)     :   0.3290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2907  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2153  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1359
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3586
 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):  1.41E-007 Pa (1.06E-009 mm Hg)
  Log Koa (Koawin est  ): 8.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.2 
       Octanol/air (Koa) model:  3.09E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.00247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.2472 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.29
      Log Koc:  1.841 

 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 = 0.626 (BCF = 4.228)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.064E+005  hours   (4432 days)
    Half-Life from Model Lake :  1.16E+006  hours   (4.835E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.2             4.19         1000       
   Water     34.4            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 826 hr

    Click to predict properties on the Chemicalize site


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