ChemSpider 2D Image | 2-{[(2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetyl}-N-(2-methyl-2-propanyl)hydrazinecarbothioamide | C17H25N3O3S

2-{[(2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetyl}-N-(2-methyl-2-propanyl)hydrazinecarbothioamide

  • Molecular FormulaC17H25N3O3S
  • Average mass351.464 Da
  • Monoisotopic mass351.161652 Da
  • ChemSpider ID3859511

More details:

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

2-{[(2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetyl}-N-(2-methyl-2-propanyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
2-{[(2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acetyl}-N-(2-methyl-2-propanyl)hydrazinecarbothioamide [ACD/IUPAC Name]
2-{2-[(2,2-Diméthyl-2,3-dihydro-1-benzofuran-7-yl)oxy]acétyl}-N-(2-méthyl-2-propanyl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Acetic acid, 2-[(2,3-dihydro-2,2-dimethyl-7-benzofuranyl)oxy]-, 2-[[(1,1-dimethylethyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
1-(2-(2,2-DIMETHYL(3-OXAINDAN-4-YLOXY))ACETYL)-4-(TERT-BUTYL)THIOSEMICARBAZIDE
1-tert-butyl-3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]thiourea
2-(2,2-dimethyl(2,3-dihydrobenzo[2,3-b]furan-7-yloxy))-N-({[(tert-butyl)amino]thioxomethyl}amino)acetamide
497060-79-4 [RN]
AC1NG8HJ
AG-A-98705
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-990/15068178 [DBID]
ZINC04666877 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.563
    Molar Refractivity: 97.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 48.59
    ACD/KOC (pH 5.5): 560.77
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 47.06
    ACD/KOC (pH 7.4): 543.18
    Polar Surface Area: 104 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 299.6±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-010  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  166.8
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28434 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.874E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -10.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2722
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9267  (months      )
   Biowin4 (Primary Survey Model) :   3.2197  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3519
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6272
 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):  3.73E-006 Pa (2.8E-008 mm Hg)
  Log Koa (Koawin est  ): 12.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  0.743 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 528.0601 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.584 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   131.800003 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.521 Min
   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    :  52.6
      Log Koc:  1.721 

 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 = 0.707 (BCF = 5.099)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.01E+009  hours   (8.376E+007 days)
    Half-Life from Model Lake : 2.193E+010  hours   (9.138E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.000189        0.146        1000       
   Water     27.2            1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

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