ChemSpider 2D Image | N-({2-[(2-Bromo-4-isopropylphenoxy)acetyl]hydrazino}carbonothioyl)-2-furamide | C17H18BrN3O4S

N-({2-[(2-Bromo-4-isopropylphenoxy)acetyl]hydrazino}carbonothioyl)-2-furamide

  • Molecular FormulaC17H18BrN3O4S
  • Average mass440.311 Da
  • Monoisotopic mass439.020142 Da
  • ChemSpider ID1655088

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

Acetic acid, 2-[2-bromo-4-(1-methylethyl)phenoxy]-, 2-[[(2-furanylcarbonyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
N-({2-[(2-Brom-4-isopropylphenoxy)acetyl]hydrazino}carbonothioyl)-2-furamid [German] [ACD/IUPAC Name]
N-({2-[(2-Bromo-4-isopropylphenoxy)acetyl]hydrazino}carbonothioyl)-2-furamide [ACD/IUPAC Name]
N-({2-[2-(2-Bromo-4-isopropylphénoxy)acétyl]hydrazino}carbonothioyl)-2-furamide [French] [ACD/IUPAC Name]
N-[[[2-(2-bromo-4-propan-2-ylphenoxy)-1-oxoethyl]hydrazo]-sulfanylidenemethyl]-2-furancarboxamide
2-(2-BROMO-4-ISOPROPYLPHENOXY)-N-{[(FURAN-2-YLFORMAMIDO)METHANETHIOYL]AMINO}ACETAMIDE
2-[2-bromo-4-(methylethyl)phenoxy]-N-{[(2-furylcarbonylamino)thioxomethyl]amino}acetamide
2-[2-BROMO-4-(PROPAN-2-YL)PHENOXY]-N-({[(FURAN-2-YL)FORMAMIDO]METHANETHIOYL}AMINO)ACETAMIDE
650587-69-2 [RN]
acetic acid, [2-bromo-4-(1-methylethyl)phenoxy]-, 2-[[(2-furanylcarbonyl)amino]thioxomethyl]hydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02861299 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.611
    Molar Refractivity: 104.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 35.21
    ACD/KOC (pH 5.5): 441.43
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 10.51
    ACD/KOC (pH 7.4): 131.80
    Polar Surface Area: 125 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 300.0±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-014  (Modified Grain method)
    Subcooled liquid VP: 2.09E-011 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):  0.68
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.802 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.706E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -11.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8243
   Biowin2 (Non-Linear Model)     :   0.6445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9030  (months      )
   Biowin4 (Primary Survey Model) :   3.2730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3923
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3409
 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):  2.79E-009 Pa (2.09E-011 mm Hg)
  Log Koa (Koawin est  ): 15.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+003 
       Octanol/air (Koa) model:  1.11E+003 
   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 = 124.8839 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.028 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2770
      Log Koc:  3.443 

 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 = 2.367 (BCF = 232.9)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.386E+010  hours   (9.94E+008 days)
    Half-Life from Model Lake : 2.602E+011  hours   (1.084E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.0139          2.06         1000       
   Water     9.72            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  2.77            1.3e+004     0          
     Persistence Time: 2.47e+003 hr

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