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ChemSpider 2D Image | 2-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]-N'-[(1Z)-1-(2-thienyl)ethylidene]acetohydrazide | C14H16N4OS2

2-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]-N'-[(1Z)-1-(2-thienyl)ethylidene]acetohydrazide

  • Molecular FormulaC14H16N4OS2
  • Average mass320.433 Da
  • Monoisotopic mass320.076538 Da
  • ChemSpider ID4903842

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]-N'-[(1Z)-1-(2-thienyl)ethyliden]acetohydrazid [German] [ACD/IUPAC Name]
2-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]-N'-[(1Z)-1-(2-thienyl)ethylidene]acetohydrazide [ACD/IUPAC Name]
2-[(4,6-Diméthyl-2-pyrimidinyl)sulfanyl]-N'-[(1Z)-1-(2-thiényl)éthylidène]acétohydrazide [French] [ACD/IUPAC Name]
Acetic acid, 2-[(4,6-dimethyl-2-pyrimidinyl)thio]-, 2-[(1Z)-1-(2-thienyl)ethylidene]hydrazide [ACD/Index Name]

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

ZINC00180131 [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: 1.662
Molar Refractivity: 90.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.28
ACD/KOC (pH 5.5): 490.36
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.28
ACD/KOC (pH 7.4): 490.35
Polar Surface Area: 121 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 243.5±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-010  (Modified Grain method)
    Subcooled liquid VP: 2.75E-008 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):  17.09
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  660.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.858E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -11.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7043
   Biowin2 (Non-Linear Model)     :   0.4044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3414  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2484  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0755
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3428
 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):  3.67E-006 Pa (2.75E-008 mm Hg)
  Log Koa (Koawin est  ): 14.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.818 
       Octanol/air (Koa) model:  99.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.5047 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.020 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.537E+004
      Log Koc:  4.187 

 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 = 1.767 (BCF = 58.49)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  9.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.1E+010  hours   (4.582E+008 days)
    Half-Life from Model Lake :   1.2E+011  hours   (4.999E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       3.32e-005       6.04         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.438           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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