ChemSpider 2D Image | 2-Methyl-2-propanyl 2-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamothioyl]hydrazinecarboxylate | C16H19N3O4S

2-Methyl-2-propanyl 2-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamothioyl]hydrazinecarboxylate

  • Molecular FormulaC16H19N3O4S
  • Average mass349.405 Da
  • Monoisotopic mass349.109619 Da
  • ChemSpider ID1647289

More details:

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

2-[(4-Méthyl-2-oxo-2H-chromén-7-yl)carbamothioyl]hydrazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 2-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamothioyl]hydrazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamothioyl]hydrazincarboxylat [German] [ACD/IUPAC Name]
Hydrazinecarboxylic acid, 2-[[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)amino]thioxomethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
(tert-butoxy)-N-({[(4-methyl-2-oxochromen-7-yl)amino]thioxomethyl}amino)carboxamide
701289-53-4 [RN]
MFCD04254508
tert-butyl 2-((4-methyl-2-oxo-2H-chromen-7-yl)carbamothioyl)hydrazinecarboxylate
tert-butyl 2-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamothioyl]hydrazinecarboxylate
tert-butyl 2-{[(4-methyl-2-oxo-2H-chromen-7-yl)amino]carbonothioyl}hydrazinecarboxylate

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

ZINC02851646 [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: 1.628
    Molar Refractivity: 93.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 45.33
    ACD/KOC (pH 5.5): 533.48
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 42.34
    ACD/KOC (pH 7.4): 498.37
    Polar Surface Area: 121 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 60.4±3.0 dyne/cm
    Molar Volume: 263.2±3.0 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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-010  (Modified Grain method)
    Subcooled liquid VP: 4.15E-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):  3551
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  475.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.956E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -10.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7816
   Biowin2 (Non-Linear Model)     :   0.9567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3009  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6246  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1359
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5066
 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):  5.53E-006 Pa (4.15E-008 mm Hg)
  Log Koa (Koawin est  ): 12.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.542 
       Octanol/air (Koa) model:  0.418 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.9618 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.213 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.075000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.527 Hrs
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  588.6
      Log Koc:  2.770 

 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 = 0.430 (BCF = 2.691)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.581E+009  hours   (1.075E+008 days)
    Half-Life from Model Lake : 2.816E+010  hours   (1.173E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.000149        0.779        1000       
   Water     33.5            900          1000       
   Soil      66.4            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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