ChemSpider 2D Image | N-[N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide | C21H23N5O3S

N-[N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide

  • Molecular FormulaC21H23N5O3S
  • Average mass425.504 Da
  • Monoisotopic mass425.152161 Da
  • ChemSpider ID2166419

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

Benzenesulfonamide, N-[[(4,6-dimethyl-2-pyrimidinyl)amino]iminomethyl]-N-(2-methoxyphenyl)-4-methyl-
Benzenesulfonamide, N-[amino[(4,6-dimethyl-2-pyrimidinyl)imino]methyl]-N-(2-methoxyphenyl)-4-methyl- [ACD/Index Name]
N-[N'-(4,6-Dimethyl-2-pyrimidinyl)carbamimidoyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-[N'-(4,6-Diméthyl-2-pyrimidinyl)carbamimidoyl]-N-(2-méthoxyphényl)-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-[N'-(4,6-Dimethyl-2-pyrimidinyl)carbamimidoyl]-N-(2-methoxyphenyl)-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-[N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide
{[(4,6-dimethylpyrimidin-2-yl)amino]iminomethyl}(2-methoxyphenyl)[(4-methylphenyl)sulfonyl]amine
2-(4,6-dimethylpyrimidin-2-yl)-1-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylguanidine
3-(4,6-DIMETHYLPYRIMIDIN-2-YL)-1-(2-METHOXYPHENYL)-1-(4-METHYLPHENYL)SULFONYLGUANIDINE
356084-89-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02588820 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 634.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 337.7±34.3 °C
Index of Refraction: 1.628
Molar Refractivity: 117.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.53
ACD/KOC (pH 5.5): 826.57
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.53
ACD/KOC (pH 7.4): 826.57
Polar Surface Area: 119 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 329.9±7.0 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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-012  (Modified Grain method)
    Subcooled liquid VP: 3.58E-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):  105.6
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.370E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -13.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8409
   Biowin2 (Non-Linear Model)     :   0.7203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9762  (months      )
   Biowin4 (Primary Survey Model) :   3.1054  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1598
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0397
 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):  4.77E-008 Pa (3.58E-010 mm Hg)
  Log Koa (Koawin est  ): 16.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.8 
       Octanol/air (Koa) model:  8.79E+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 =  35.5618 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.609 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    :  4.463E+004
      Log Koc:  4.650 

 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 = 1.384 (BCF = 24.21)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.451E+012  hours   (1.438E+011 days)
    Half-Life from Model Lake : 3.764E+013  hours   (1.568E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       7.81e-006       7.22         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  0.164           1.3e+004     0          
     Persistence Time: 2.52e+003 hr




                    

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