ChemSpider 2D Image | Ethyl (2E)-cyano({4-[(2,6-dimethoxy-4-pyrimidinyl)sulfamoyl]phenyl}hydrazono)acetate | C17H18N6O6S

Ethyl (2E)-cyano({4-[(2,6-dimethoxy-4-pyrimidinyl)sulfamoyl]phenyl}hydrazono)acetate

  • Molecular FormulaC17H18N6O6S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5268106

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-Cyano({4-[(2,6-diméthoxy-4-pyrimidinyl)sulfamoyl]phényl}hydrazono)acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-cyano-2-[2-[4-[[(2,6-dimethoxy-4-pyrimidinyl)amino]sulfonyl]phenyl]hydrazinylidene]-, ethyl ester, (2E)- [ACD/Index Name]
Ethyl (2E)-cyano({4-[(2,6-dimethoxy-4-pyrimidinyl)sulfamoyl]phenyl}hydrazono)acetate [ACD/IUPAC Name]
Ethyl (2E)-cyano({4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl}hydrazono)acetate
Ethyl-(2E)-cyan({4-[(2,6-dimethoxy-4-pyrimidinyl)sulfamoyl]phenyl}hydrazono)acetat [German] [ACD/IUPAC Name]
327065-29-2 [RN]
acetic acid, cyano[[4-[[(2,6-dimethoxy-4-pyrimidinyl)amino]sulfonyl]phenyl]hydrazono]-, ethyl ester
acetic acid, cyano[[4-[[(2,6-dimethoxy-4-pyrimidinyl)amino]sulfonyl]phenyl]hydrazono]-, ethyl ester, (2E)-
Cyano-{[4-(2,6-dimethoxy-pyrimidin-4-ylsulfamoyl)-phenyl]-hydrazono}-acetic acid ethyl ester
ethyl (2E)-2-cyano-2-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]hydrazinylidene]acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40487306 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-013  (Modified Grain method)
    Subcooled liquid VP: 7.93E-011 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):  2.285
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  483.47 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.529E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -12.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2857
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1807  (months      )
   Biowin4 (Primary Survey Model) :   3.5390  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3173
   Biowin6 (MITI Non-Linear Model):   0.0266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6741
 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):  1.06E-008 Pa (7.93E-011 mm Hg)
  Log Koa (Koawin est  ): 16.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  284 
       Octanol/air (Koa) model:  2.57E+003 
   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 = 203.3209 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  190.1
      Log Koc:  2.279 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.926 (BCF = 84.31)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.034E+011  hours   (8.474E+009 days)
    Half-Life from Model Lake : 2.219E+012  hours   (9.245E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.000569        1.26         1000       
   Water     9.46            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.649           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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