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Search term: MF = 'C_{19}H_{16}N_{2}O_{3}S'
ChemSpider 2D Image | N-(4-Hydroxyphenyl)-N'-(phenylsulfonyl)benzenecarboximidamide | C19H16N2O3S

N-(4-Hydroxyphenyl)-N'-(phenylsulfonyl)benzenecarboximidamide

  • Molecular FormulaC19H16N2O3S
  • Average mass352.407 Da
  • Monoisotopic mass352.088165 Da
  • ChemSpider ID1285389

More details:

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

Benzenecarboximidamide, N-(4-hydroxyphenyl)-N'-(phenylsulfonyl)- [ACD/Index Name]
N-(4-Hydroxyphenyl)-N'-(phenylsulfonyl)benzenecarboximidamide [ACD/IUPAC Name]
N-(4-Hydroxyphényl)-N'-(phénylsulfonyl)benzènecarboximidamide [French] [ACD/IUPAC Name]
N-(4-Hydroxyphenyl)-N'-(phenylsulfonyl)benzolcarboximidamid [German] [ACD/IUPAC Name]
(1E)-2-[(4-hydroxyphenyl)amino]-2-phenyl-1-(phenylsulfonyl)-1-azaethene
(Z)-N-(4-hydroxyphenyl)-N'-(phenylsulfonyl)benzimidamide
(Z)-N'-(benzenesulfonyl)-N-(4-hydroxyphenyl)benzenecarboximidamide
(Z)-N`-(BENZENESULFONYL)-N-(4-HYDROXYPHENYL)BENZENECARBOXIMIDAMIDE
31789-77-2 [RN]
N'-(benzenesulfonyl)-N-(4-hydroxyphenyl)benzenecarboximidamide

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

IFLab1_003483 [DBID]
ZINC04063172 [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: 555.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 289.5±30.7 °C
Index of Refraction: 1.627
Molar Refractivity: 99.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 53.39
ACD/KOC (pH 5.5): 469.62
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 123.24
ACD/KOC (pH 7.4): 1084.04
Polar Surface Area: 87 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 279.9±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.63E-012  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  76.98
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.198E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -11.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7180
   Biowin2 (Non-Linear Model)     :   0.6466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3858  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2804  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3147
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2607
 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):  1.44E-007 Pa (1.08E-009 mm Hg)
  Log Koa (Koawin est  ): 14.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.8 
       Octanol/air (Koa) model:  36.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.4536 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.159 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.683E+005
      Log Koc:  5.226 

 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 = 1.528 (BCF = 33.73)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.52E+009  hours   (3.55E+008 days)
    Half-Life from Model Lake : 9.295E+010  hours   (3.873E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.00118         4.32         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.239           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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