ChemSpider 2D Image | (E)-N-((4,6-dimethylpyrimidin-2-ylamino)(2-methoxyphenylamino)methylene)(phenyl)methanesulfonamide | C21H23N5O3S

(E)-N-((4,6-dimethylpyrimidin-2-ylamino)(2-methoxyphenylamino)methylene)(phenyl)methanesulfonamide

  • Molecular FormulaC21H23N5O3S
  • Average mass425.504 Da
  • Monoisotopic mass425.152161 Da
  • ChemSpider ID1269911

More details:

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

(E)-N-((4,6-dimethylpyrimidin-2-ylamino)(2-methoxyphenylamino)methylene)(phenyl)methanesulfonamide
(E)-N-(4,6-dimethyl-1,2-dihydropyrimidin-2-ylidene)-N'-(2-methoxyphenyl)-N''-phenylmethanesulfonylguanidine
(E)-N-(4,6-dimethyl-1H-pyrimidin-2-ylidene)-N'-(2-methoxyphenyl)-N''-phenylmethanesulfonylguanidine
Benzenemethanesulfonamide, N-[(1E)-[(4,6-dimethyl-2-pyrimidinyl)amino][(2-methoxyphenyl)amino]methylene]-
Benzenemethanesulfonamide, N-[[(4,6-dimethyl-2-pyrimidinyl)amino][(2-methoxyphenyl)amino]methylene]- [ACD/Index Name]
N-{(E)-[(4,6-Dimethylpyrimidin-2-yl)amino][(2-methoxyphenyl)amino]methylene}-1-phenylmethanesulfonamide
N-{[(4,6-Dimethyl-2-pyrimidinyl)amino][(2-methoxyphenyl)amino]methylen}-1-phenylmethansulfonamid [German] [ACD/IUPAC Name]
N-{[(4,6-Dimethyl-2-pyrimidinyl)amino][(2-methoxyphenyl)amino]methylene}-1-phenylmethanesulfonamide [ACD/IUPAC Name]
N-{[(4,6-Diméthyl-2-pyrimidinyl)amino][(2-méthoxyphényl)amino]méthylène}-1-phénylméthanesulfonamide [French] [ACD/IUPAC Name]
(1E)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-2-[(2-methoxyphenyl)amino]-1-[benzylsulfonyl]-1-azaethene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13120396 [DBID]
ZINC01748344 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 629.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.1±3.0 kJ/mol
    Flash Point: 334.4±34.3 °C
    Index of Refraction: 1.625
    Molar Refractivity: 117.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 136.40
    ACD/KOC (pH 5.5): 1174.12
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 136.40
    ACD/KOC (pH 7.4): 1174.12
    Polar Surface Area: 114 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 332.6±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-012  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  1.123
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4034 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.282E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -11.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4468
   Biowin2 (Non-Linear Model)     :   0.1617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8031  (months      )
   Biowin4 (Primary Survey Model) :   2.9620  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5641
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1081
 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):  4.41E-008 Pa (3.31E-010 mm Hg)
  Log Koa (Koawin est  ): 15.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  68 
       Octanol/air (Koa) model:  853 
   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 =  84.4245 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.520 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    :  5.2E+004
      Log Koc:  4.716 

 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 = 2.254 (BCF = 179.7)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.48E+010  hours   (1.033E+009 days)
    Half-Life from Model Lake : 2.705E+011  hours   (1.127E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       0.00102         3.04         1000       
   Water     8.75            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.77            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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