ChemSpider 2D Image | 2-Amino-5-[(1Z)-N-(3-hydroxy-2-naphthoyl)ethanehydrazonoyl]-4-methyl-3-thiophenecarboxamide | C19H18N4O3S

2-Amino-5-[(1Z)-N-(3-hydroxy-2-naphthoyl)ethanehydrazonoyl]-4-methyl-3-thiophenecarboxamide

  • Molecular FormulaC19H18N4O3S
  • Average mass382.436 Da
  • Monoisotopic mass382.109955 Da
  • ChemSpider ID4795439

  • Double-bond stereo - Double-bond stereo

More details:

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

2-amino-5-[(1Z)-1-{[(3-hydroxynaphthalen-2-yl)formamido]imino}ethyl]-4-methylthiophene-3-carboxamide
2-Amino-5-[(1Z)-N-(3-hydroxy-2-naphthoyl)ethanehydrazonoyl]-4-methyl-3-thiophencarboxamid [German] [ACD/IUPAC Name]
2-Amino-5-[(1Z)-N-(3-hydroxy-2-naphthoyl)ethanehydrazonoyl]-4-methyl-3-thiophenecarboxamide [ACD/IUPAC Name]
2-Amino-5-[(1Z)-N-(3-hydroxy-2-naphthoyl)ethanehydrazonoyl]-4-methylthiophene-3-carboxamide
2-Amino-5-[(1Z)-N-(3-hydroxy-2-naphtoyl)ethanehydrazonoyl]-4-méthyl-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
2-Naphthalenecarboxylic acid, 3-hydroxy-, 2-[(1Z)-1-[5-amino-4-(aminocarbonyl)-3-methyl-2-thienyl]ethylidene]hydrazide [ACD/Index Name]
2-AMINO-5-(1-[(3-HYDROXY-NAPHTHALENE-2-CARBONYL)-HYDRAZONO]-ETHYL)-4-METHYL-THIOPHENE-3-CARBOXYLIC ACID AMIDE
2-amino-5-[(1Z)-1-{2-[(3-hydroxynaphthalen-2-yl)carbonyl]hydrazinylidene}ethyl]-4-methylthiophene-3-carboxamide
2-amino-5-[(E)-N-[(3-hydroxynaphthalene-2-carbonyl)amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxamide
2-amino-5-[(Z)-N-[(3-hydroxynaphthalene-2-carbonyl)amino]-C-methylcarbonimidoyl]-4-methylthiophene-3-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40342388 [DBID]

    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: 1.716
    Molar Refractivity: 102.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 6
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 166.46
    ACD/KOC (pH 5.5): 1353.70
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 155.75
    ACD/KOC (pH 7.4): 1266.58
    Polar Surface Area: 159 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 61.4±7.0 dyne/cm
    Molar Volume: 260.4±7.0 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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-017  (Modified Grain method)
    Subcooled liquid VP: 1.3E-014 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):  12.4
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  940.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.180E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -16.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7124
   Biowin2 (Non-Linear Model)     :   0.4621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1464  (months      )
   Biowin4 (Primary Survey Model) :   3.3642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3013
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9528
 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):  1.73E-012 Pa (1.3E-014 mm Hg)
  Log Koa (Koawin est  ): 19.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+006 
       Octanol/air (Koa) model:  2.18E+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 = 253.8719 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 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    :  1.768E+004
      Log Koc:  4.247 

 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 = 2.078 (BCF = 119.7)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.022E+015  hours   (4.26E+013 days)
    Half-Life from Model Lake : 1.115E+016  hours   (4.647E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.000819        1.01         1000       
   Water     9.16            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.04            1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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