ChemSpider 2D Image | N-[(2-Hydroxy-5-nitrophenyl)carbamothioyl]-2-(4-methoxyphenoxy)acetamide | C16H15N3O6S

N-[(2-Hydroxy-5-nitrophenyl)carbamothioyl]-2-(4-methoxyphenoxy)acetamide

  • Molecular FormulaC16H15N3O6S
  • Average mass377.372 Da
  • Monoisotopic mass377.068146 Da
  • ChemSpider ID3473240

More details:

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

Acetamide, N-[[(2-hydroxy-5-nitrophenyl)amino]thioxomethyl]-2-(4-methoxyphenoxy)- [ACD/Index Name]
N-[(2-Hydroxy-5-nitrophenyl)carbamothioyl]-2-(4-methoxyphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[(2-Hydroxy-5-nitrophenyl)carbamothioyl]-2-(4-methoxyphenoxy)acetamide [ACD/IUPAC Name]
N-[(2-Hydroxy-5-nitrophényl)carbamothioyl]-2-(4-méthoxyphénoxy)acétamide [French] [ACD/IUPAC Name]
1-(2-Hydroxy-5-nitro-phenyl)-3-[2-(4-methoxy-phenoxy)-acetyl]-thiourea
1-(2-HYDROXY-5-NITROPHENYL)-3-[2-(4-METHOXYPHENOXY)ACETYL]THIOUREA
649565-68-4 [RN]
MFCD03623144
N-(2-hydroxy-5-nitrophenyl)-N'-[2-(4-methoxyphenoxy)acetyl]thiourea
N-{[(2-hydroxy-5-nitrophenyl)amino]carbonothioyl}-2-(4-methoxyphenoxy)acetamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.688
    Molar Refractivity: 97.4±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 43.55
    ACD/KOC (pH 5.5): 502.84
    ACD/LogD (pH 7.4): 1.30
    ACD/BCF (pH 7.4): 2.94
    ACD/KOC (pH 7.4): 33.91
    Polar Surface Area: 158 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 72.1±3.0 dyne/cm
    Molar Volume: 255.5±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-014  (Modified Grain method)
    Subcooled liquid VP: 1.19E-011 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):  24.69
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.642E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -17.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0628
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0274  (months      )
   Biowin4 (Primary Survey Model) :   3.7997  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2172
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7986
 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):  1.59E-009 Pa (1.19E-011 mm Hg)
  Log Koa (Koawin est  ): 20.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+003 
       Octanol/air (Koa) model:  5.57E+007 
   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 =  36.1678 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.549 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    :  399.9
      Log Koc:  2.602 

 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 = 1.836 (BCF = 68.6)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.416E+015  hours   (2.257E+014 days)
    Half-Life from Model Lake : 5.908E+016  hours   (2.462E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       1.32e-007       7.1          1000       
   Water     9.66            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.491           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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