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Search term: 58306-67-5 (Found by approved synonym)
ChemSpider 2D Image | N-[2-Amino-5-(phenylthio)phenyl]-2-methoxyacetamide | C15H16N2O2S

N-[2-Amino-5-(phenylthio)phenyl]-2-methoxyacetamide

  • Molecular FormulaC15H16N2O2S
  • Average mass288.365 Da
  • Monoisotopic mass288.093262 Da
  • ChemSpider ID84849

More details:

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

261-206-6 [EINECS]
58306-67-5 [RN]
Acetamide, N-[2-amino-5-(phenylthio)phenyl]-2-methoxy- [ACD/Index Name]
N-[2-Amino-5-(phenylsulfanyl)phenyl]-2-methoxyacetamid [German] [ACD/IUPAC Name]
N-[2-Amino-5-(phenylsulfanyl)phenyl]-2-methoxyacetamide [ACD/IUPAC Name]
N-[2-Amino-5-(phénylsulfanyl)phényl]-2-méthoxyacétamide [French] [ACD/IUPAC Name]
N-[2-Amino-5-(phenylthio)phenyl]-2-methoxyacetamide
[58306-67-5] [RN]
MFCD11109880
N-(2-Amino-5-(phenylthio)phenyl)-2-methoxyacetamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 525.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 271.6±30.1 °C
Index of Refraction: 1.646
Molar Refractivity: 82.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 41.63
ACD/KOC (pH 5.5): 495.17
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.68
ACD/KOC (pH 7.4): 519.56
Polar Surface Area: 90 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 227.3±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.81E-010  (Modified Grain method)
    Subcooled liquid VP: 5.03E-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):  188.8
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  319.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.168E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -13.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3674
   Biowin2 (Non-Linear Model)     :   0.1265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3861  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0598
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8657
 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):  6.71E-006 Pa (5.03E-008 mm Hg)
  Log Koa (Koawin est  ): 15.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.447 
       Octanol/air (Koa) model:  906 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.8208 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  833.8
      Log Koc:  2.921 

 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 = 0.996 (BCF = 9.9)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.469E+011  hours   (3.945E+010 days)
    Half-Life from Model Lake : 1.033E+013  hours   (4.304E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       2.37e-007       1.72         1000       
   Water     19.7            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.0988          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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