ChemSpider 2D Image | (2E)-2-[1-(4-Biphenylyl)ethylidene]-N-(3-methylphenyl)hydrazinecarbothioamide | C22H21N3S

(2E)-2-[1-(4-Biphenylyl)ethylidene]-N-(3-methylphenyl)hydrazinecarbothioamide

  • Molecular FormulaC22H21N3S
  • Average mass359.487 Da
  • Monoisotopic mass359.145630 Da
  • ChemSpider ID4655458

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[1-(4-Biphenylyl)ethyliden]-N-(3-methylphenyl)hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-2-[1-(4-Biphenylyl)ethylidene]-N-(3-methylphenyl)hydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-[1-(4-Biphénylyl)éthylidène]-N-(3-méthylphényl)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-(1-[1,1'-biphenyl]-4-ylethylidene)-N-(3-methylphenyl)-, (2E)- [ACD/Index Name]
(1E)-1-biphenyl-4-ylethan-1-one N-(3-methylphenyl)thiosemicarbazone
1-(3-methylphenyl)-3-[(E)-1-(4-phenylphenyl)ethylideneamino]thiourea
1-[1,1'-biphenyl]-4-ylethanone N-(3-methylphenyl)thiosemicarbazone
324055-09-6 [RN]
XXBNWTOZZHZZTN-JJIBRWJFSA-N

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

AN-329/40214777 [DBID]
BAS 00485025 [DBID]
ZINC04964216 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 506.5±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 260.1±30.9 °C
Index of Refraction: 1.615
Molar Refractivity: 112.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6459.59
ACD/KOC (pH 5.5): 18575.07
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6438.37
ACD/KOC (pH 7.4): 18514.05
Polar Surface Area: 69 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 40.4±7.0 dyne/cm
Molar Volume: 322.2±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) =  7.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-010  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  0.001402
       log Kow used: 7.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00016478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.420E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.71  (KowWin est)
  Log Kaw used:  -7.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9693
   Biowin2 (Non-Linear Model)     :   0.9513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2977  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0820
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2055
 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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 14.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.1171 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.705 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.84E+005
      Log Koc:  5.453 

 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 = 3.832 (BCF = 6785)
       log Kow used: 7.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.236E+005  hours   (2.182E+004 days)
    Half-Life from Model Lake : 5.712E+006  hours   (2.38E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0194          1.41         1000       
   Water     1.92            900          1000       
   Soil      29.4            1.8e+003     1000       
   Sediment  68.7            8.1e+003     0          
     Persistence Time: 3.15e+003 hr

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