ChemSpider 2D Image | N-[(2-Hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide | C22H20N2O4S

N-[(2-Hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide

  • Molecular FormulaC22H20N2O4S
  • Average mass408.470 Da
  • Monoisotopic mass408.114380 Da
  • ChemSpider ID4136653

More details:

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

Benzamide, N-[[(2-hydroxyphenyl)amino]thioxomethyl]-3-(2-phenoxyethoxy)- [ACD/Index Name]
N-[(2-Hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamid [German] [ACD/IUPAC Name]
N-[(2-Hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide [ACD/IUPAC Name]
N-[(2-Hydroxyphényl)carbamothioyl]-3-(2-phénoxyéthoxy)benzamide [French] [ACD/IUPAC Name]
1-(2-Hydroxy-phenyl)-3-[3-(2-phenoxy-ethoxy)-benzoyl]-thiourea
1-(2-HYDROXYPHENYL)-3-[3-(2-PHENOXYETHOXY)BENZOYL]THIOUREA
883281-69-4 [RN]
AC1NLFOY
AGN-PC-0LK3SN
AKOS000501239
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43385977 [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: 1.681
    Molar Refractivity: 115.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 407.03
    ACD/KOC (pH 5.5): 2563.78
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 282.78
    ACD/KOC (pH 7.4): 1781.13
    Polar Surface Area: 112 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 63.8±3.0 dyne/cm
    Molar Volume: 305.9±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-015  (Modified Grain method)
    Subcooled liquid VP: 1.86E-012 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):  0.817
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014178 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.671E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -16.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4811
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1502  (months      )
   Biowin4 (Primary Survey Model) :   3.8681  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4105
   Biowin6 (MITI Non-Linear Model):   0.1256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8333
 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):  2.48E-010 Pa (1.86E-012 mm Hg)
  Log Koa (Koawin est  ): 20.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+004 
       Octanol/air (Koa) model:  1.91E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.8246 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.224 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5817
      Log Koc:  3.765 

 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 = 2.998 (BCF = 995.1)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.976E+014  hours   (2.49E+013 days)
    Half-Life from Model Lake :  6.52E+015  hours   (2.717E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       7.27e-006       2.45         1000       
   Water     6.87            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  13.5            1.3e+004     0          
     Persistence Time: 3.3e+003 hr

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