ChemSpider 2D Image | (2E)-2-(3-Bromo-2-hydroxy-5-methoxybenzylidene)hydrazinecarbothioamide | C9H10BrN3O2S

(2E)-2-(3-Bromo-2-hydroxy-5-methoxybenzylidene)hydrazinecarbothioamide

  • Molecular FormulaC9H10BrN3O2S
  • Average mass304.164 Da
  • Monoisotopic mass302.967712 Da
  • ChemSpider ID17988364

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(3-Brom-2-hydroxy-5-methoxybenzyliden)hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-2-(3-Bromo-2-hydroxy-5-methoxybenzylidene)hydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-(3-Bromo-2-hydroxy-5-méthoxybenzylidène)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylene]-, (2E)- [ACD/Index Name]
[(E)-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylidene]amino]thiourea
{[(3-bromo-2-hydroxy-5-methoxyphenyl)methylidene]amino}thiourea
2-[(E)-(3-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-1-hydrazinecarbothioamide
477848-19-4 [RN]
MFCD02082474 [MDL number]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 428.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 212.9±31.5 °C
    Index of Refraction: 1.663
    Molar Refractivity: 66.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 55.64
    ACD/KOC (pH 5.5): 610.55
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 13.10
    ACD/KOC (pH 7.4): 143.78
    Polar Surface Area: 112 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 52.7±7.0 dyne/cm
    Molar Volume: 179.4±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-008  (Modified Grain method)
    Subcooled liquid VP: 1.12E-006 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):  47.68
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1597.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.030E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -11.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9503
   Biowin2 (Non-Linear Model)     :   0.9458
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3351  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3672
   Biowin6 (MITI Non-Linear Model):   0.1774
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2896
 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):  0.000149 Pa (1.12E-006 mm Hg)
  Log Koa (Koawin est  ): 14.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0201 
       Octanol/air (Koa) model:  212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.42 
       Mackay model           :  0.616 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.0192 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.518 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  775.9
      Log Koc:  2.890 

 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 = 1.975 (BCF = 94.33)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  8.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.221E+010  hours   (5.089E+008 days)
    Half-Life from Model Lake : 1.332E+011  hours   (5.552E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       1.2e-006        2.35         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.787           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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