ChemSpider 2D Image | N-(2-Furylmethyl)-2-(3,4,5-trimethoxybenzoyl)hydrazinecarbothioamide | C16H19N3O5S

N-(2-Furylmethyl)-2-(3,4,5-trimethoxybenzoyl)hydrazinecarbothioamide

  • Molecular FormulaC16H19N3O5S
  • Average mass365.404 Da
  • Monoisotopic mass365.104553 Da
  • ChemSpider ID1652180

More details:

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

Benzoic acid, 3,4,5-trimethoxy-, 2-[[(2-furanylmethyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
N-(2-Furylmethyl)-2-(3,4,5-trimethoxybenzoyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2-(3,4,5-trimethoxybenzoyl)hydrazinecarbothioamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-2-(3,4,5-triméthoxybenzoyl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
N-(furan-2-ylmethyl)-2-(3,4,5-trimethoxybenzoyl)hydrazinecarbothioamide
1-(furan-2-ylmethyl)-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea
708237-49-4 [RN]
MFCD04259805
N-({[(2-furylmethyl)amino]thioxomethyl}amino)(3,4,5-trimethoxyphenyl)carboxamide
N-(furan-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)carbonyl]hydrazinecarbothioamide

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

ZINC02857931 [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: 1.589
    Molar Refractivity: 95.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 4.09
    ACD/KOC (pH 5.5): 95.34
    ACD/LogD (pH 7.4): 1.08
    ACD/BCF (pH 7.4): 3.86
    ACD/KOC (pH 7.4): 90.07
    Polar Surface Area: 126 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 284.4±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-011  (Modified Grain method)
    Subcooled liquid VP: 3.5E-009 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):  450.5
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  184.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.401E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -15.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1795
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1631  (months      )
   Biowin4 (Primary Survey Model) :   3.7573  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0490
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0791
 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):  4.67E-007 Pa (3.5E-009 mm Hg)
  Log Koa (Koawin est  ): 16.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43 
       Octanol/air (Koa) model:  6.43E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 329.7803 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.352 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2176
      Log Koc:  3.338 

 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 = 0.242 (BCF = 1.747)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.221E+013  hours   (3.009E+012 days)
    Half-Life from Model Lake : 7.877E+014  hours   (3.282E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       6e-008          0.778        1000       
   Water     40.1            1.44e+003    1000       
   Soil      59.9            2.88e+003    1000       
   Sediment  0.0909          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

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