ChemSpider 2D Image | N'-[(E)-2-Thienylmethylene]-1,3-benzodioxole-5-carbohydrazide | C13H10N2O3S

N'-[(E)-2-Thienylmethylene]-1,3-benzodioxole-5-carbohydrazide

  • Molecular FormulaC13H10N2O3S
  • Average mass274.295 Da
  • Monoisotopic mass274.041199 Da
  • ChemSpider ID7853956
  • Double-bond stereo - Double-bond stereo


More details:






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

1,3-Benzodioxole-5-carboxylic acid, 2-[(1E)-2-thienylmethylene]hydrazide [ACD/Index Name]
N'-[(E)-2-Thienylmethylen]-1,3-benzodioxol-5-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-2-Thienylmethylene]-1,3-benzodioxole-5-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-2-Thiénylméthylène]-1,3-benzodioxole-5-carbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-thiophen-2-ylmethylidene]-1,3-benzodioxole-5-carbohydrazide
(e)-n-(thiophen-2-ylmethylene)benzo[d][1,3]dioxole-5-carbohydrazide
(E)-N'-(thiophen-2-ylmethylene)benzo[d][1,3]dioxole-5-carbohydrazide
112632-96-9 [RN]
1189062-66-5 [RN]
Benzo[1,3]dioxole-5-carboxylic acid thiophen-2-ylmethylene-hydrazide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.684
Molar Refractivity: 72.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.53
ACD/KOC (pH 5.5): 270.38
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.53
ACD/KOC (pH 7.4): 270.37
Polar Surface Area: 88 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 57.5±7.0 dyne/cm
Molar Volume: 190.6±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) =  0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.79E-009  (Modified Grain method)
    Subcooled liquid VP: 3.78E-007 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):  5362
       log Kow used: 0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.570E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -9.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0778
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5757  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0478
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2722
 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):  5.04E-005 Pa (3.78E-007 mm Hg)
  Log Koa (Koawin est  ): 10.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0595 
       Octanol/air (Koa) model:  0.00294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.683 
       Mackay model           :  0.826 
       Octanol/air (Koa) model:  0.191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.5964 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.754 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.1
      Log Koc:  2.026 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.223E+008  hours   (5.095E+006 days)
    Half-Life from Model Lake : 1.334E+009  hours   (5.558E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000427        0.976        1000       
   Water     44              900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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