ChemSpider 2D Image | Methyl 2-{[2-amino-5-(benzyloxy)phenyl]sulfanyl}benzoate | C21H19NO3S

Methyl 2-{[2-amino-5-(benzyloxy)phenyl]sulfanyl}benzoate

  • Molecular FormulaC21H19NO3S
  • Average mass365.445 Da
  • Monoisotopic mass365.108551 Da
  • ChemSpider ID8984143

More details:

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

2-{[2-Amino-5-(benzyloxy)phényl]sulfanyl}benzoate de méthyle [French] [ACD/IUPAC Name]
329217-05-2 [RN]
Benzoic acid, 2-[[2-amino-5-(phenylmethoxy)phenyl]thio]-, methyl ester [ACD/Index Name]
Methyl 2-{[2-amino-5-(benzyloxy)phenyl]sulfanyl}benzoate [ACD/IUPAC Name]
Methyl-2-{[2-amino-5-(benzyloxy)phenyl]sulfanyl}benzoat [German] [ACD/IUPAC Name]
2-[[2-Amino-5-(phenylmethoxy)phenyl]thio]-benzoic acid methyl ester
4-benzyloxy-2-(2???-carbomethoxy)thiophenylaniline
4-Benzyloxy-2-(2?-carbomethoxy)thiophenylaniline
4-Benzyloxy-2-(2'-carbomethoxy)thiophenylaniline
methyl 2-((2-amino-5-(benzyloxy)phenyl)thio)benzoate
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 515.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.5±30.1 °C
    Index of Refraction: 1.662
    Molar Refractivity: 105.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 835.56
    ACD/KOC (pH 5.5): 4272.71
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 852.08
    ACD/KOC (pH 7.4): 4357.19
    Polar Surface Area: 87 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 60.8±5.0 dyne/cm
    Molar Volume: 284.4±5.0 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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-010  (Modified Grain method)
    Subcooled liquid VP: 2.22E-008 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):  0.2695
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3732 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.818E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -10.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7740
   Biowin2 (Non-Linear Model)     :   0.9827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3607  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5231  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0495
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1058
 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):  2.96E-006 Pa (2.22E-008 mm Hg)
  Log Koa (Koawin est  ): 15.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01 
       Octanol/air (Koa) model:  1.76E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.9150 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.273E+004
      Log Koc:  4.631 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.148 (BCF = 1406)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.282E+009  hours   (1.368E+008 days)
    Half-Life from Model Lake : 3.581E+010  hours   (1.492E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       0.000119        1.25         1000       
   Water     8.15            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  18.6            8.1e+003     0          
     Persistence Time: 2.24e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement