ChemSpider 2D Image | (2E)-2-[1-(3-Bromophenyl)propylidene]hydrazinecarbothioamide | C10H12BrN3S

(2E)-2-[1-(3-Bromophenyl)propylidene]hydrazinecarbothioamide

  • Molecular FormulaC10H12BrN3S
  • Average mass286.191 Da
  • Monoisotopic mass284.993530 Da
  • ChemSpider ID8532088

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[1-(3-Bromophenyl)propylidene]hydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-[1-(3-Bromophényl)propylidène]hydrazinecarbothioamide [French] [ACD/IUPAC Name]
(2E)-2-[1-(3-Bromphenyl)propyliden]hydrazincarbothioamid [German] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-[1-(3-bromophenyl)propylidene]-, (2E)- [ACD/Index Name]
(1E)-1-(3-bromophenyl)propan-1-one thiosemicarbazone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL313679/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 388.0±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 188.5±28.4 °C
Index of Refraction: 1.637
Molar Refractivity: 68.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.18
ACD/KOC (pH 5.5): 1059.60
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.10
ACD/KOC (pH 7.4): 1058.87
Polar Surface Area: 83 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 191.7±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-006  (Modified Grain method)
    Subcooled liquid VP: 4.66E-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):  2.029
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6701 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.145E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -6.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7111
   Biowin2 (Non-Linear Model)     :   0.4895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3765  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2368
   Biowin6 (MITI Non-Linear Model):   0.0817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1671
 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):  0.00621 Pa (4.66E-005 mm Hg)
  Log Koa (Koawin est  ): 10.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000483 
       Octanol/air (Koa) model:  0.00832 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0171 
       Mackay model           :  0.0372 
       Octanol/air (Koa) model:  0.4 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.0203 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.458 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2063
      Log Koc:  3.315 

 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 = 2.782 (BCF = 605.5)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.144E+004  hours   (1727 days)
    Half-Life from Model Lake : 4.523E+005  hours   (1.884E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.0664          2.92         1000       
   Water     13              900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  10.2            8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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