ChemSpider 2D Image | N'-[(2-Chlorophenyl)sulfonyl]-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidate | C12H11ClN5O4S

N'-[(2-Chlorophenyl)sulfonyl]-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidate

  • Molecular FormulaC12H11ClN5O4S
  • Average mass356.765 Da
  • Monoisotopic mass356.022583 Da
  • ChemSpider ID2678488

  • Charge - Charge

More details:

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

Benzenesulfonamide, 2-chloro-N-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]-, ion(1-) [ACD/Index Name]
N'-[(2-Chlorophenyl)sulfonyl]-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidate [ACD/IUPAC Name]
N'-[(2-Chlorophényl)sulfonyl]-N-(4-méthoxy-6-méthyl-1,3,5-triazin-2-yl)carbamimidate [French] [ACD/IUPAC Name]
N'-[(2-Chlorphenyl)sulfonyl]-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidat [German] [ACD/IUPAC Name]
[(2-chlorophenyl)sulfonyl][(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide

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

ZINC04579391 [DBID]

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

Density:
Boiling Point: 613.9±57.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 325.1±32.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): -2.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-013  (Modified Grain method)
    Subcooled liquid VP: 3.95E-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):  3934
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5731.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.602E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -11.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3572
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6882  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0089  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1170
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5773
 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):  5.27E-009 Pa (3.95E-011 mm Hg)
  Log Koa (Koawin est  ): 11.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  570 
       Octanol/air (Koa) model:  0.0461 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.787 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6594 E-12 cm3/molecule-sec
      Half-Life =     6.446 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    77.347 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    :  45.45
      Log Koc:  1.658 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.621E+009  hours   (2.342E+008 days)
    Half-Life from Model Lake : 6.133E+010  hours   (2.555E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0523          155          1000       
   Water     52.9            4.32e+003    1000       
   Soil      47              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.52e+003 hr

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