ChemSpider 2D Image | 2-Methoxy-N-{[2-(1-naphthylacetyl)hydrazino]carbonothioyl}benzamide | C21H19N3O3S

2-Methoxy-N-{[2-(1-naphthylacetyl)hydrazino]carbonothioyl}benzamide

  • Molecular FormulaC21H19N3O3S
  • Average mass393.459 Da
  • Monoisotopic mass393.114716 Da
  • ChemSpider ID1654158

More details:

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

1-Naphthaleneacetic acid, 2-[[(2-methoxybenzoyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
2-Méthoxy-N-({2-[2-(1-naphtyl)acétyl]hydrazino}carbonothioyl)benzamide [French] [ACD/IUPAC Name]
2-Methoxy-N-{[2-(1-naphthylacetyl)hydrazino]carbonothioyl}benzamid [German] [ACD/IUPAC Name]
2-Methoxy-N-{[2-(1-naphthylacetyl)hydrazino]carbonothioyl}benzamide [ACD/IUPAC Name]
2-methoxy-N-({2-[2-(1-naphthyl)acetyl]hydrazino}carbothioyl)benzamide
2-methoxy-N-[[(2-naphthalen-1-ylacetyl)amino]carbamothioyl]benzamide
2-Methoxy-N-[N'-(2-naphthalen-1-yl-acetyl)-hydrazinocarbothioyl]-benzamide
2-methoxy-N-{[2-(naphthalen-1-ylacetyl)hydrazinyl]carbonothioyl}benzamide
MFCD03904657
N-({[(2-methoxyphenyl)carbonylamino]thioxomethyl}amino)-2-naphthylacetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02860396 [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: 1.671
    Molar Refractivity: 112.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 61.86
    ACD/KOC (pH 5.5): 665.36
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 40.27
    ACD/KOC (pH 7.4): 433.18
    Polar Surface Area: 112 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 60.4±3.0 dyne/cm
    Molar Volume: 301.4±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-015  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  2.104
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.83363 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.035E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -13.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9570
   Biowin2 (Non-Linear Model)     :   0.9497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1425  (months      )
   Biowin4 (Primary Survey Model) :   3.4941  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4744
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8049
 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):  1.91E-010 Pa (1.43E-012 mm Hg)
  Log Koa (Koawin est  ): 17.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E+004 
       Octanol/air (Koa) model:  3.34E+004 
   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 = 148.8057 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.229E+004
      Log Koc:  4.089 

 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 = 2.188 (BCF = 154.3)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.15E+012  hours   (4.791E+010 days)
    Half-Life from Model Lake : 1.254E+013  hours   (5.227E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.00554         1.73         1000       
   Water     9.39            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  1.52            1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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