ChemSpider 2D Image | 2-{5-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-2-furoyl}-N-(2-methoxy-4-nitrophenyl)hydrazinecarbothioamide | C23H22N4O6S

2-{5-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-2-furoyl}-N-(2-methoxy-4-nitrophenyl)hydrazinecarbothioamide

  • Molecular FormulaC23H22N4O6S
  • Average mass482.509 Da
  • Monoisotopic mass482.126007 Da
  • ChemSpider ID4173570

More details:

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

2-{5-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-2-furoyl}-N-(2-methoxy-4-nitrophenyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
2-{5-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-2-furoyl}-N-(2-methoxy-4-nitrophenyl)hydrazinecarbothioamide [ACD/IUPAC Name]
2-{5-[(2,3-Dihydro-1H-indén-5-yloxy)méthyl]-2-furoyl}-N-(2-méthoxy-4-nitrophényl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
2-Furancarboxylic acid, 5-[[(2,3-dihydro-1H-inden-5-yl)oxy]methyl]-, 2-[[(2-methoxy-4-nitrophenyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
[5-(indan-5-yloxymethyl)(2-furyl)]-N-({[(2-methoxy-4-nitrophenyl)amino]thioxomethyl}amino)carboxamide
1-[[5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-carbonyl]amino]-3-(2-methoxy-4-nitrophenyl)thiourea
2-({5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]furan-2-yl}carbonyl)-N-(2-methoxy-4-nitrophenyl)hydrazinecarbothioamide
MFCD04136995

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.683
    Molar Refractivity: 128.8±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 634.25
    ACD/KOC (pH 5.5): 3525.82
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 562.91
    ACD/KOC (pH 7.4): 3129.22
    Polar Surface Area: 163 Å2
    Polarizability: 51.1±0.5 10-24cm3
    Surface Tension: 66.4±3.0 dyne/cm
    Molar Volume: 339.9±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.53E-016  (Modified Grain method)
    Subcooled liquid VP: 7.54E-013 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):  0.2246
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47458 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.129E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -15.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2075
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8423  (months      )
   Biowin4 (Primary Survey Model) :   3.3160  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8970
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1698
 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):  1.01E-010 Pa (7.54E-013 mm Hg)
  Log Koa (Koawin est  ): 19.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E+004 
       Octanol/air (Koa) model:  6.75E+006 
   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 = 431.6852 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.840 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.443750 E-17 cm3/molecule-sec
      Half-Life =     0.100 Days (at 7E11 mol/cm3)
      Half-Life =      2.403 Hrs
   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    :  3329
      Log Koc:  3.522 

 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 = 2.208 (BCF = 161.5)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.399E+014  hours   (9.997E+012 days)
    Half-Life from Model Lake : 2.618E+015  hours   (1.091E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       6.51e-005       0.477        1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.53            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

    Click to predict properties on the Chemicalize site


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