ChemSpider 2D Image | (2Z)-2-[1-(9H-beta-Carbolin-3-yl)ethylidene]hydrazinecarbothioamide | C14H13N5S

(2Z)-2-[1-(9H-β-Carbolin-3-yl)ethylidene]hydrazinecarbothioamide

  • Molecular FormulaC14H13N5S
  • Average mass283.352 Da
  • Monoisotopic mass283.089172 Da
  • ChemSpider ID4533692

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-[1-(9H-β-Carbolin-3-yl)ethyliden]hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2Z)-2-[1-(9H-β-Carbolin-3-yl)ethylidene]hydrazinecarbothioamide [ACD/IUPAC Name]
(2Z)-2-[1-(9H-β-Carbolin-3-yl)éthylidène]hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-[1-(9H-pyrido[3,4-b]indol-3-yl)ethylidene]-, (2Z)- [ACD/Index Name]
(Z)-(1-{9H-PYRIDO[3,4-B]INDOL-3-YL}ETHYLIDENE)AMINOTHIOUREA
[(Z)-(1-{9H-PYRIDO[3,4-B]INDOL-3-YL}ETHYLIDENE)AMINO]THIOUREA
119694-68-7 [RN]
2-(1-(9H-Pyrido(3,4-b)indol-3-yl)ethylidene)hydrazinecarbothioamide
3-ACETYL-SS-CARBOLINE THIOSEMICARBAZONE
3-Acetyl-β-carboline thiosemicarbazone
More...

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

BRN 6519582 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 554.3±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 289.1±30.9 °C
Index of Refraction: 1.761
Molar Refractivity: 80.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 76.88
ACD/KOC (pH 5.5): 737.73
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.63
ACD/KOC (pH 7.4): 888.78
Polar Surface Area: 111 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 56.9±7.0 dyne/cm
Molar Volume: 195.9±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-009  (Modified Grain method)
    Subcooled liquid VP: 2.22E-007 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):  1.992
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  126.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.644E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -12.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4345
   Biowin2 (Non-Linear Model)     :   0.1337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1697  (months      )
   Biowin4 (Primary Survey Model) :   3.5172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1457
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0207
 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):  2.96E-005 Pa (2.22E-007 mm Hg)
  Log Koa (Koawin est  ): 16.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  2.65E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.785 
       Mackay model           :  0.89 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.6998 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7519
      Log Koc:  3.876 

 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 = 1.803 (BCF = 63.56)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.446E+011  hours   (1.019E+010 days)
    Half-Life from Model Lake : 2.668E+012  hours   (1.112E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       1.23e-007       1.21         1000       
   Water     9.77            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.449           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

Click to predict properties on the Chemicalize site


Advertisement