ChemSpider 2D Image | 2-[(5-Amino-1-isoquinolinyl)methylene]hydrazinecarbothioamide | C11H11N5S

2-[(5-Amino-1-isoquinolinyl)methylene]hydrazinecarbothioamide

  • Molecular FormulaC11H11N5S
  • Average mass245.303 Da
  • Monoisotopic mass245.073517 Da
  • ChemSpider ID2299058

More details:

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

2-[(5-Amino-1-isochinolinyl)methylen]hydrazincarbothioamid [German] [ACD/IUPAC Name]
2-[(5-Amino-1-isoquinoléinyl)méthylène]hydrazinecarbothioamide [French] [ACD/IUPAC Name]
2-[(5-Amino-1-isoquinolinyl)methylene]hydrazinecarbothioamide [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-[(5-amino-1-isoquinolinyl)methylene]- [ACD/Index Name]
[(5-amino-1-isoquinolyl)methyleneamino]thiourea
20335-57-3 [RN]
5-Amino-1-formylisoquinoline thiosemicarbazone
Hydrazinecarbothioamide, 2-((5-amino-1-isoquinolinyl)methylene)- (9CI)
Hydrazinecarbothioamide, 2-[ (5-amino-1-isoquinolinyl)methylene]-
Isoquinaldaldehyde, 5-amino-, thiosemicarbazone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 205105 [DBID]
NSC205105 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 515.8±58.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 265.8±32.3 °C
Index of Refraction: 1.744
Molar Refractivity: 68.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 8.00
ACD/KOC (pH 5.5): 154.15
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.98
ACD/KOC (pH 7.4): 153.76
Polar Surface Area: 121 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 60.7±7.0 dyne/cm
Molar Volume: 169.1±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-008  (Modified Grain method)
    Subcooled liquid VP: 1.02E-006 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):  2301
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21606 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.212E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -13.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6072
   Biowin2 (Non-Linear Model)     :   0.5768
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4679  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5909  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0174
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4537
 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):  0.000136 Pa (1.02E-006 mm Hg)
  Log Koa (Koawin est  ): 14.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0221 
       Octanol/air (Koa) model:  64.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.443 
       Mackay model           :  0.638 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.5300 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.541 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7474
      Log Koc:  3.874 

 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 = 0.236 (BCF = 1.722)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.954E+011  hours   (2.481E+010 days)
    Half-Life from Model Lake : 6.496E+012  hours   (2.707E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       3.95e-008       1.15         1000       
   Water     37.7            900          1000       
   Soil      62.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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