Found 1923 results

Search term: MF = 'C_{19}H_{16}N_{2}O_{2}S'
ChemSpider 2D Image | N'-{(E)-[2-(Benzyloxy)phenyl]methylene}-2-thiophenecarbohydrazide | C19H16N2O2S

N'-{(E)-[2-(Benzyloxy)phenyl]methylene}-2-thiophenecarbohydrazide

  • Molecular FormulaC19H16N2O2S
  • Average mass336.408 Da
  • Monoisotopic mass336.093262 Da
  • ChemSpider ID7854154

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Thiophenecarboxylic acid, 2-[(1E)-[2-(phenylmethoxy)phenyl]methylene]hydrazide [ACD/Index Name]
N'-{(E)-[2-(Benzyloxy)phenyl]methylen}-2-thiophencarbohydrazid [German] [ACD/IUPAC Name]
N'-{(E)-[2-(Benzyloxy)phenyl]methylene}-2-thiophenecarbohydrazide [ACD/IUPAC Name]
N'-{(E)-[2-(Benzyloxy)phényl]méthylène}-2-thiophènecarbohydrazide [French] [ACD/IUPAC Name]
N'-{(E)-[2-(Benzyloxy)phenyl]methylene}thiophene-2-carbohydrazide
2-thiophenecarboxylic acid, [(1E)-[2-(phenylmethoxy)phenyl]methylene]hydrazide
2-thiophenecarboxylic acid, [[2-(phenylmethoxy)phenyl]methylene]hydrazide
314764-47-1 [RN]
MFCD01587717
MTVQBEPICZQNNY-DEDYPNTBSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40529387 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.620
    Molar Refractivity: 98.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 564.39
    ACD/KOC (pH 5.5): 3244.77
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 564.37
    ACD/KOC (pH 7.4): 3244.66
    Polar Surface Area: 79 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 47.7±7.0 dyne/cm
    Molar Volume: 280.6±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-011  (Modified Grain method)
    Subcooled liquid VP: 8.33E-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):  1.332
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60971 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.153E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -10.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8474
   Biowin2 (Non-Linear Model)     :   0.9071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0603
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1129
 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):  1.11E-006 Pa (8.33E-009 mm Hg)
  Log Koa (Koawin est  ): 14.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7 
       Octanol/air (Koa) model:  119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.5473 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.443 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.171E+005
      Log Koc:  5.069 

 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 = 2.680 (BCF = 479)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.66E+008  hours   (3.608E+007 days)
    Half-Life from Model Lake : 9.447E+009  hours   (3.936E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.00134         4.88         1000       
   Water     10.3            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  6.01            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

    Click to predict properties on the Chemicalize site


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