ChemSpider 2D Image | N-({2-[(4-Isopropylphenoxy)acetyl]hydrazino}carbothioyl)cyclopropanecarboxamide | C16H21N3O3S

N-({2-[(4-Isopropylphenoxy)acetyl]hydrazino}carbothioyl)cyclopropanecarboxamide

  • Molecular FormulaC16H21N3O3S
  • Average mass335.421 Da
  • Monoisotopic mass335.130371 Da
  • ChemSpider ID1404646

More details:

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

Acetic acid, 2-[4-(1-methylethyl)phenoxy]-, 2-[[(cyclopropylcarbonyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
N-({2-[(4-Isopropylphenoxy)acetyl]hydrazino}carbonothioyl)cyclopropancarboxamid [German] [ACD/IUPAC Name]
N-({2-[(4-Isopropylphenoxy)acetyl]hydrazino}carbonothioyl)cyclopropanecarboxamide [ACD/IUPAC Name]
N-({2-[(4-Isopropylphenoxy)acetyl]hydrazino}carbothioyl)cyclopropanecarboxamide
N-({2-[2-(4-Isopropylphénoxy)acétyl]hydrazino}carbonothioyl)cyclopropanecarboxamide [French] [ACD/IUPAC Name]
587850-51-9 [RN]
AC1LX1KO
acetic acid, [4-(1-methylethyl)phenoxy]-, 2-[[(cyclopropylcarbonyl)amino]thioxomethyl]hydrazide
AGN-PC-0K95VI
ARONIS005564
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42100915 [DBID]
ZINC02136037 [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: 1.603
    Molar Refractivity: 90.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.07
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 5.31
    ACD/KOC (pH 5.5): 114.36
    ACD/LogD (pH 7.4): 0.88
    ACD/BCF (pH 7.4): 2.23
    ACD/KOC (pH 7.4): 48.10
    Polar Surface Area: 112 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 264.5±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-012  (Modified Grain method)
    Subcooled liquid VP: 6.73E-010 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):  26.97
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  216.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.926E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -10.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9846
   Biowin2 (Non-Linear Model)     :   0.9773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2707  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2116
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3506
 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):  8.97E-008 Pa (6.73E-010 mm Hg)
  Log Koa (Koawin est  ): 13.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.4 
       Octanol/air (Koa) model:  8.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.6482 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.204 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1206
      Log Koc:  3.081 

 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 = 1.508 (BCF = 32.2)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.107E+009  hours   (8.778E+007 days)
    Half-Life from Model Lake : 2.298E+010  hours   (9.576E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.00776         2.41         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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