ChemSpider 2D Image | 2-[3-(9H-Carbazol-9-yl)propanoyl]-N-ethylhydrazinecarbothioamide | C18H20N4OS

2-[3-(9H-Carbazol-9-yl)propanoyl]-N-ethylhydrazinecarbothioamide

  • Molecular FormulaC18H20N4OS
  • Average mass340.443 Da
  • Monoisotopic mass340.135773 Da
  • ChemSpider ID1688750

More details:

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

2-[3-(9H-Carbazol-9-yl)propanoyl]-N-ethylhydrazincarbothioamid [German] [ACD/IUPAC Name]
2-[3-(9H-Carbazol-9-yl)propanoyl]-N-ethylhydrazinecarbothioamide [ACD/IUPAC Name]
2-[3-(9H-Carbazol-9-yl)propanoyl]-N-éthylhydrazinecarbothioamide [French] [ACD/IUPAC Name]
9H-Carbazole-9-propanoic acid, 2-[(ethylamino)thioxomethyl]hydrazide [ACD/Index Name]
1-(3-carbazol-9-ylpropanoylamino)-3-ethyl-thiourea
3-(9H-CARBAZOL-9-YL)-N-[(ETHYLCARBAMOTHIOYL)AMINO]PROPANAMIDE
3-(CARBAZOL-9-YL)-N-[(ETHYLCARBAMOTHIOYL)AMINO]PROPANAMIDE

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

BAS 00588771 [DBID]
BIM-0027792.P001 [DBID]
CBMicro_027782 [DBID]
MLS000562304 [DBID]
SMR000175520 [DBID]
ZINC02917253 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.664
Molar Refractivity: 99.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 186.36
ACD/KOC (pH 5.5): 1467.92
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 184.02
ACD/KOC (pH 7.4): 1449.49
Polar Surface Area: 90 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 266.8±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.71E-012  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  2.594
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.374 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.331E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -13.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5904
   Biowin2 (Non-Linear Model)     :   0.2047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1378  (months      )
   Biowin4 (Primary Survey Model) :   3.2740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4175
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5717
 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):  1.93E-007 Pa (1.45E-009 mm Hg)
  Log Koa (Koawin est  ): 16.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.5 
       Octanol/air (Koa) model:  3.74E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 375.0913 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.531 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8112
      Log Koc:  3.909 

 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 = 1.397 (BCF = 24.94)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.281E+012  hours   (5.34E+010 days)
    Half-Life from Model Lake : 1.398E+013  hours   (5.825E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       4.35e-006       0.684        1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

Click to predict properties on the Chemicalize site


Advertisement