ChemSpider 2D Image | N-[(4-Methoxyphenyl)carbamothioyl]-2-phenoxyacetamide | C16H16N2O3S

N-[(4-Methoxyphenyl)carbamothioyl]-2-phenoxyacetamide

  • Molecular FormulaC16H16N2O3S
  • Average mass316.375 Da
  • Monoisotopic mass316.088165 Da
  • ChemSpider ID637900

More details:

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

Acetamide, N-[[(4-methoxyphenyl)amino]thioxomethyl]-2-phenoxy- [ACD/Index Name]
N-[(4-Methoxyphenyl)carbamothioyl]-2-phenoxyacetamid [German] [ACD/IUPAC Name]
N-[(4-Methoxyphenyl)carbamothioyl]-2-phenoxyacetamide [ACD/IUPAC Name]
N-[(4-Méthoxyphényl)carbamothioyl]-2-phénoxyacétamide [French] [ACD/IUPAC Name]
1-(4-Methoxy-phenyl)-3-(2-phenoxy-acetyl)-thiourea
3-(4-METHOXYPHENYL)-1-(2-PHENOXYACETYL)THIOUREA
446825-87-2 [RN]
AC1LE4UO
AGN-PC-0JVKVE
ARONIS003624
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41049659 [DBID]
NSC216347 [DBID]
TimTec1_002832 [DBID]
ZINC00142855 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.646
    Molar Refractivity: 89.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 39.92
    ACD/KOC (pH 5.5): 486.76
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 31.92
    ACD/KOC (pH 7.4): 389.27
    Polar Surface Area: 92 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 245.2±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-010  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  12.81
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.014E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -10.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4091
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2974  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9613  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5384
   Biowin6 (MITI Non-Linear Model):   0.3406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6379
 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):  4.03E-006 Pa (3.02E-008 mm Hg)
  Log Koa (Koawin est  ): 14.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.745 
       Octanol/air (Koa) model:  28.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.0061 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.860 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  209.8
      Log Koc:  2.322 

 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 = 1.902 (BCF = 79.73)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.034E+009  hours   (8.475E+007 days)
    Half-Life from Model Lake : 2.219E+010  hours   (9.245E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.00016         3.72         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.645           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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