ChemSpider 2D Image | N-(2-Methoxy-5-nitrophenyl)-1-phenylmethanesulfonamide | C14H14N2O5S

N-(2-Methoxy-5-nitrophenyl)-1-phenylmethanesulfonamide

  • Molecular FormulaC14H14N2O5S
  • Average mass322.336 Da
  • Monoisotopic mass322.062347 Da
  • ChemSpider ID698685

More details:

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

Benzenemethanesulfonamide, N-(2-methoxy-5-nitrophenyl)- [ACD/Index Name]
N-(2-Methoxy-5-nitrophenyl)-1-phenylmethanesulfonamide [ACD/IUPAC Name]
N-(2-Méthoxy-5-nitrophényl)-1-phénylméthanesulfonamide [French] [ACD/IUPAC Name]
N-(2-Methoxy-5-nitrophenyl)-1-phenylmethansulfonamid [German] [ACD/IUPAC Name]
N-(2-Methoxy-5-nitro-phenyl)-C-phenyl-methanesulfonamide
346698-66-6 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD01214421
N-(2-methoxy-5-nitrophenyl)(phenyl)methanesulfonamide

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

BAS 00628881 [DBID]
ZINC00304174 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 510.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.1±3.0 kJ/mol
    Flash Point: 262.4±32.9 °C
    Index of Refraction: 1.634
    Molar Refractivity: 81.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 59.69
    ACD/KOC (pH 5.5): 649.50
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 52.98
    ACD/KOC (pH 7.4): 576.55
    Polar Surface Area: 110 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 61.3±3.0 dyne/cm
    Molar Volume: 226.5±3.0 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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-009  (Modified Grain method)
    Subcooled liquid VP: 2.02E-007 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):  15.17
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.863E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -9.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5490
   Biowin2 (Non-Linear Model)     :   0.4926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2811  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3563  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2287
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1679
 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):  2.69E-005 Pa (2.02E-007 mm Hg)
  Log Koa (Koawin est  ): 11.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  0.168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.801 
       Mackay model           :  0.899 
       Octanol/air (Koa) model:  0.931 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3630 E-12 cm3/molecule-sec
      Half-Life =     0.616 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.392 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.85 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1610
      Log Koc:  3.207 

 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 = 1.452 (BCF = 28.3)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.778E+007  hours   (1.991E+006 days)
    Half-Life from Model Lake : 5.212E+008  hours   (2.172E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.00116         14.8         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.2             8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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