ChemSpider 2D Image | (2E)-2-[(9-Methyl-9H-carbazol-3-yl)methylene]-N-phenylhydrazinecarbothioamide | C21H18N4S

(2E)-2-[(9-Methyl-9H-carbazol-3-yl)methylene]-N-phenylhydrazinecarbothioamide

  • Molecular FormulaC21H18N4S
  • Average mass358.459 Da
  • Monoisotopic mass358.125214 Da
  • ChemSpider ID7836242
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-[(9-Methyl-9H-carbazol-3-yl)methylen]-N-phenylhydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-2-[(9-Methyl-9H-carbazol-3-yl)methylene]-N-phenylhydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-[(9-Méthyl-9H-carbazol-3-yl)méthylène]-N-phénylhydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-[(9-methyl-9H-carbazol-3-yl)methylene]-N-phenyl-, (2E)- [ACD/Index Name]
(2E)-2-[(9-methyl-9H-carbazol-3-yl)methylidene]-N-phenylhydrazinecarbothioamide
{[(1E)-2-(9-methylcarbazol-3-yl)-1-azavinyl]amino}(phenylamino)methane-1-thione
1-[(E)-(9-methylcarbazol-3-yl)methylideneamino]-3-phenylthiourea
3-[(E)-[(9-METHYL-9H-CARBAZOL-3-YL)METHYLIDENE]AMINO]-1-PHENYLTHIOUREA
3-[(E)-[(9-METHYLCARBAZOL-3-YL)METHYLIDENE]AMINO]-1-PHENYLTHIOUREA
528591-01-7 [RN]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 505.3±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 259.4±31.8 °C
Index of Refraction: 1.681
Molar Refractivity: 109.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.11
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7396.32
ACD/KOC (pH 5.5): 20465.79
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7381.11
ACD/KOC (pH 7.4): 20423.70
Polar Surface Area: 73 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 289.2±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-011  (Modified Grain method)
    Subcooled liquid VP: 8.57E-009 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):  0.00269
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0035873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.178E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -8.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7099
   Biowin2 (Non-Linear Model)     :   0.5464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1200  (months      )
   Biowin4 (Primary Survey Model) :   3.2529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2232
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7801
 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):  1.14E-006 Pa (8.57E-009 mm Hg)
  Log Koa (Koawin est  ): 15.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63 
       Octanol/air (Koa) model:  282 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.2048 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.929 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.43E+005
      Log Koc:  5.386 

 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 = 3.990 (BCF = 9762)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.231E+007  hours   (1.763E+006 days)
    Half-Life from Model Lake : 4.616E+008  hours   (1.923E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.00531         0.964        1000       
   Water     2.45            1.44e+003    1000       
   Soil      43              2.88e+003    1000       
   Sediment  54.5            1.3e+004     0          
     Persistence Time: 4.57e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement