4-({[(2E)-2-{(2E)-[4-(1,3-Benzodioxol-5-yl)butan-2-ylidene]hydrazono}-4-oxo-1,3-thiazinan-6-yl]carbonyl}amino)benzoic acid

Molecular FormulaC₂₃H₂₂N₄O₆S
Average mass482.509 Da
Monoisotopic mass482.126007 Da
ChemSpider ID17516703

- Double-bond stereo

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Names and Synonyms

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

4-({[(2E)-2-{(2E)-[4-(1,3-Benzodioxol-5-yl)butan-2-ylidene]hydrazono}-4-oxo-1,3-thiazinan-6-yl]carbonyl}amino)benzoic acid

4-{[(2-{(2E)-2-[4-(1,3-Benzodioxol-5-yl)-2-butanyliden]hydrazino}-4-oxo-5,6-dihydro-4H-1,3-thiazin-6-yl)carbonyl]amino}benzoesäure [German] [ACD/IUPAC Name]

4-{[(2-{(2E)-2-[4-(1,3-Benzodioxol-5-yl)-2-butanylidene]hydrazino}-4-oxo-5,6-dihydro-4H-1,3-thiazin-6-yl)carbonyl]amino}benzoic acid [ACD/IUPAC Name]

Acide 4-{[(2-{(2E)-2-[4-(1,3-benzodioxol-5-yl)-2-butanylidène]hydrazino}-4-oxo-5,6-dihydro-4H-1,3-thiazin-6-yl)carbonyl]amino}benzoïque [French] [ACD/IUPAC Name]

Benzoic acid, 4-[[[(2E)-2-[(2E)-2-[3-(1,3-benzodioxol-5-yl)-1-methylpropylidene]hydrazinylidene]tetrahydro-4-oxo-2H-1,3-thiazin-6-yl]carbonyl]amino]-

Benzoic acid, 4-[[[2-[(2E)-2-[3-(1,3-benzodioxol-5-yl)-1-methylpropylidene]hydrazinyl]-5,6-dihydro-4-oxo-4H-1,3-thiazin-6-yl]carbonyl]amino]- [ACD/Index Name]

4-({[(2E)-2-{(2E)-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]hydrazinylidene}-4-oxo-1,3-thiazinan-6-yl]carbonyl}amino)benzoic acid

4-({2-[(3-Benzo[1,3]dioxol-5-yl-1-methyl-propylidene)-hydrazono]-4-oxo-[1,3]thiazinane-6-carbonyl}-amino)-benzoic acid

4-[[2-[(2E)-2-[4-(1,3-benzodioxol-5-yl)butan-2-ylidene]hydrazinyl]-4-oxo-5,6-dihydro-1,3-thiazine-6-carbonyl]amino]benzoic acid

522636-87-9 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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:	1.697
Molar Refractivity:	124.4±0.5 cm³
#H bond acceptors:	10
#H bond donors:	3
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	1

ACD/LogP:	2.19
ACD/LogD (pH 5.5):	1.23
ACD/BCF (pH 5.5):	2.38
ACD/KOC (pH 5.5):	26.67
ACD/LogD (pH 7.4):	-0.31
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	164 Å²
Polarizability:	49.3±0.5 10^-24cm³
Surface Tension:	61.7±7.0 dyne/cm
Molar Volume:	323.0±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  740.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-018  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  16.62
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  547.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.72E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.109E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -19.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2101
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1492  (months      )
   Biowin4 (Primary Survey Model) :   3.3453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0142
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8112
 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):  1.8E-012 Pa (1.35E-014 mm Hg)
  Log Koa (Koawin est  ): 21.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E+006 
       Octanol/air (Koa) model:  7.55E+008 
   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 = 393.3152 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.580 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   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    :  1310
      Log Koc:  3.117 

 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: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  8.72E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.475E+018  hours   (6.145E+016 days)
    Half-Life from Model Lake : 1.609E+019  hours   (6.704E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       1.08e-006       0.531        1000       
   Water     22.3            1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.93e+003 hr

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4-({[(2E)-2-{(2E)-[4-(1,3-Benzodioxol-5-yl)butan-2-ylidene]hydrazono}-4-oxo-1,3-thiazinan-6-yl]carbonyl}amino)benzoic acid

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