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Search term: KCVCAPULIHSKGP-ZVHZXABRSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | N-(2,6-dimethoxypyrimidin-4-yl)-4-[(2-hydroxy-1-naphthyl)methyleneamino]benzenesulfonamide | C23H20N4O5S

N-(2,6-dimethoxypyrimidin-4-yl)-4-[(2-hydroxy-1-naphthyl)methyleneamino]benzenesulfonamide

  • Molecular FormulaC23H20N4O5S
  • Average mass464.494 Da
  • Monoisotopic mass464.115448 Da
  • ChemSpider ID18350120
  • Double-bond stereo - Double-bond stereo


More details:






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

({4-[(1E)-2-(2-hydroxynaphthyl)-1-azavinyl]phenyl}sulfonyl)(2,6-dimethoxypyrim idin-4-yl)amine
({4-[(1E)-2-(2-hydroxynaphthyl)-1-azavinyl]phenyl}sulfonyl)(2,6-dimethoxypyrimidin-4-yl)amine
(E)-N-(2,6-dimethoxypyrimidin-4-yl)-4-(((2-hydroxynaphthalen-1-yl)methylene)amino)benzenesulfonamide
307509-21-3 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
N-(2,6-dimethoxy-4-pyrimidinyl)-4-{[(2-hydroxy-1-naphthyl)methylene]amino}benzenesulfonamide [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 717.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.6±3.0 kJ/mol
Flash Point: 387.8±35.7 °C
Index of Refraction: 1.657
Molar Refractivity: 123.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 14.82
ACD/KOC (pH 5.5): 66.14
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 12.25
ACD/KOC (pH 7.4): 54.65
Polar Surface Area: 131 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 54.3±7.0 dyne/cm
Molar Volume: 336.1±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-016  (Modified Grain method)
    Subcooled liquid VP: 2.03E-013 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):  1.775
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015636 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.82E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.745E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -15.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9060
   Biowin2 (Non-Linear Model)     :   0.8603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1128  (months      )
   Biowin4 (Primary Survey Model) :   3.3715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1336
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0970
 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):  2.71E-011 Pa (2.03E-013 mm Hg)
  Log Koa (Koawin est  ): 19.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+005 
       Octanol/air (Koa) model:  8.81E+006 
   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 = 328.9333 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.412 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.394E+005
      Log Koc:  5.144 

 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 = 2.377 (BCF = 238.1)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.82E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.85E+014  hours   (7.709E+012 days)
    Half-Life from Model Lake : 2.018E+015  hours   (8.41E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.000279        0.78         1000       
   Water     8.55            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.56            1.3e+004     0          
     Persistence Time: 2.9e+003 hr




                    

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