ChemSpider 2D Image | 4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE | C16H14N6O3S

4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE

  • Molecular FormulaC16H14N6O3S
  • Average mass370.386 Da
  • Monoisotopic mass370.084808 Da
  • ChemSpider ID3571980

More details:






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

4-[(4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE
4-{[(4-Cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate [ACD/IUPAC Name]
4-{[(4-Cyanphenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenylsulfamat [German] [ACD/IUPAC Name]
Sulfamate de 4-{[(4-cyanophényl)(4H-1,2,4-triazol-4-yl)amino]méthyl}phényle [French] [ACD/IUPAC Name]
Sulfamic acid, 4-[[(4-cyanophenyl)-4H-1,2,4-triazol-4-ylamino]methyl]phenyl ester [ACD/Index Name]
4-{[(4-cyanophenyl)(1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate
4TZ
dual aromatase-sulfatase inhibitor 4

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

Density: 1.4±0.1 g/cm3
Boiling Point: 656.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 350.7±34.3 °C
Index of Refraction: 1.688
Molar Refractivity: 97.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.59
ACD/KOC (pH 5.5): 103.63
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.31
ACD/KOC (pH 7.4): 97.30
Polar Surface Area: 136 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 66.2±7.0 dyne/cm
Molar Volume: 255.9±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.15E-012  (Modified Grain method)
    Subcooled liquid VP: 1.37E-009 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):  158.8
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7565.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.194E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -13.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8782
   Biowin2 (Non-Linear Model)     :   0.9163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2983  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2482  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2916
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1256
 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):  1.83E-007 Pa (1.37E-009 mm Hg)
  Log Koa (Koawin est  ): 14.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.4 
       Octanol/air (Koa) model:  90.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.1773 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.452 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.199E+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 = 0.384 (BCF = 2.422)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.589E+011  hours   (2.746E+010 days)
    Half-Life from Model Lake : 7.188E+012  hours   (2.995E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       2.06e-005       6.9          1000       
   Water     34.6            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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