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Search term: MF = 'C_{14}H_{13}NO_{2}S'
ChemSpider 2D Image | MFCD00964117 | C14H13NO2S

MFCD00964117

  • Molecular FormulaC14H13NO2S
  • Average mass259.323 Da
  • Monoisotopic mass259.066711 Da
  • ChemSpider ID7855690

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-BENZYLIDENE-4-METHYLBENZENSULFONAMIDE
13707-41-0 [RN]
4-Methyl-N-[(E)-phenylmethylen]benzolsulfonamid [German] [ACD/IUPAC Name]
4-Methyl-N-[(E)-phenylmethylene]benzenesulfonamide [ACD/IUPAC Name]
4-Méthyl-N-[(E)-phénylméthylène]benzènesulfonamide [French] [ACD/IUPAC Name]
51608-60-7 [RN]
Benzenesulfonamide, 4-methyl-N-[(1E)-phenylmethylene]- [ACD/Index Name]
MFCD00964117
N-(p-Methylbenzenesulfonyl)benzaldimine
N-(Tosyl)benzylideneamine
More...

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

2115660 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 415.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 205.2±26.8 °C
Index of Refraction: 1.577
Molar Refractivity: 74.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 111.54
ACD/KOC (pH 5.5): 1016.63
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 111.54
ACD/KOC (pH 7.4): 1016.63
Polar Surface Area: 55 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 225.1±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.66E-007  (Modified Grain method)
    Subcooled liquid VP: 1.24E-005 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):  3.28
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.093389 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.009E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -3.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8068
   Biowin2 (Non-Linear Model)     :   0.8459
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5733  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0463
   Biowin6 (MITI Non-Linear Model):   0.0352
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1433
 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):  0.00165 Pa (1.24E-005 mm Hg)
  Log Koa (Koawin est  ): 7.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00181 
       Octanol/air (Koa) model:  7.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0615 
       Mackay model           :  0.127 
       Octanol/air (Koa) model:  0.000574 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7902 E-12 cm3/molecule-sec
      Half-Life =     1.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.476 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.924E+004
      Log Koc:  4.284 

 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 = 2.732 (BCF = 539.2)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      40.76  hours   (1.699 days)
    Half-Life from Model Lake :      579.7  hours   (24.16 days)

 Removal In Wastewater Treatment:
    Total removal:              54.28  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    53.21  percent
    Total to Air:                0.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.908           33           1000       
   Water     13.7            900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  9.36            8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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