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ChemSpider 2D Image | 4,5-Dibromo-2-thiophenecarbohydrazide | C5H4Br2N2OS

4,5-Dibromo-2-thiophenecarbohydrazide

  • Molecular FormulaC5H4Br2N2OS
  • Average mass299.971 Da
  • Monoisotopic mass297.841095 Da
  • ChemSpider ID1030571

More details:

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

171851-25-5 [RN]
2-Thiophenecarboxylic acid, 4,5-dibromo-, hydrazide [ACD/Index Name]
4,5-Dibrom-2-thiophencarbohydrazid [German] [ACD/IUPAC Name]
4,5-Dibromo-2-thiophenecarbohydrazide [ACD/IUPAC Name]
4,5-Dibromo-2-thiophènecarbohydrazide [French] [ACD/IUPAC Name]
4,5-dibromothiophene-2-carbohydrazide
[171851-25-5] [RN]
2,3-Dibromo-5-thiophenecarboxylic acid hydrazide
2,3-dibromo-5-thiophenecarboxylicacidhydrazide
2,3-dibromothiophene-5-carbohydrazide
More...

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

AK-968/40211882 [DBID]
BAS 00482216 [DBID]
MFCD00456543 [DBID]
ZINC01001353 [DBID]

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

    Density: 2.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.681
    Molar Refractivity: 52.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.77
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 9.22
    ACD/KOC (pH 5.5): 170.65
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 9.23
    ACD/KOC (pH 7.4): 170.86
    Polar Surface Area: 83 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 64.8±3.0 dyne/cm
    Molar Volume: 138.8±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-007  (Modified Grain method)
    Subcooled liquid VP: 1.28E-005 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):  252.7
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6847e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.794E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -10.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3841
   Biowin2 (Non-Linear Model)     :   0.0099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2643  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1079  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2115
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7407
 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):  0.00171 Pa (1.28E-005 mm Hg)
  Log Koa (Koawin est  ): 12.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00176 
       Octanol/air (Koa) model:  0.718 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0597 
       Mackay model           :  0.123 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2248 E-12 cm3/molecule-sec
      Half-Life =     1.718 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.6
      Log Koc:  2.160 

 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 = 0.821 (BCF = 6.62)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.271E+009  hours   (5.295E+007 days)
    Half-Life from Model Lake : 1.386E+010  hours   (5.776E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       8.33e-006       41.2         1000       
   Water     23.4            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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