ChemSpider 2D Image | N'-{[(4-Hydroxy-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]acetyl}-3-nitrobenzohydrazide | C13H11N5O6S

N'-{[(4-Hydroxy-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]acetyl}-3-nitrobenzohydrazide

  • Molecular FormulaC13H11N5O6S
  • Average mass365.321 Da
  • Monoisotopic mass365.042999 Da
  • ChemSpider ID3169395

More details:

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

Benzoic acid, 3-nitro-, 2-[2-[(1,6-dihydro-4-hydroxy-6-oxo-2-pyrimidinyl)thio]acetyl]hydrazide [ACD/Index Name]
N'-{[(4-Hydroxy-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]acetyl}-3-nitrobenzohydrazid [German] [ACD/IUPAC Name]
N'-{[(4-Hydroxy-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]acetyl}-3-nitrobenzohydrazide [ACD/IUPAC Name]
N'-{2-[(4-Hydroxy-6-oxo-1,6-dihydro-2-pyrimidinyl)sulfanyl]acétyl}-3-nitrobenzohydrazide [French] [ACD/IUPAC Name]
2-[(4-HYDROXY-6-OXO-1H-PYRIMIDIN-2-YL)SULFANYL]-N`-(3-NITROBENZOYL)ACETOHYDRAZIDE
3-Nitro-benzoic acid N'-[2-(4-hydroxy-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-acetyl]-hydrazide
N'-{[(4-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}-3-nitrobenzohydrazide

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.748
Molar Refractivity: 86.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.34
ACD/LogD (pH 5.5): -2.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 191 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 83.7±7.0 dyne/cm
Molar Volume: 212.7±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) =  -1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  801.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.47E-024  (Modified Grain method)
    Subcooled liquid VP: 4.34E-020 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):  1032
       log Kow used: -1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.945E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.19  (KowWin est)
  Log Kaw used:  -23.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6375
   Biowin2 (Non-Linear Model)     :   0.2935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3280  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5472  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5590
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2423
 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):  5.79E-018 Pa (4.34E-020 mm Hg)
  Log Koa (Koawin est  ): 22.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.18E+011 
       Octanol/air (Koa) model:  4.17E+009 
   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 =  42.2750 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.036 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  66.78
      Log Koc:  1.825 

 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: -1.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.202E+022  hours   (5.008E+020 days)
    Half-Life from Model Lake : 1.311E+023  hours   (5.464E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.5e-005        5.85         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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