ChemSpider 2D Image | (5-Amino-1H-indazol-1-yl)(2-thienyl)methanone | C12H9N3OS

(5-Amino-1H-indazol-1-yl)(2-thienyl)methanone

  • Molecular FormulaC12H9N3OS
  • Average mass243.284 Da
  • Monoisotopic mass243.046631 Da
  • ChemSpider ID183881

More details:

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

(5-Amino-1H-indazol-1-yl)(2-thienyl)methanon [German] [ACD/IUPAC Name]
(5-Amino-1H-indazol-1-yl)(2-thienyl)methanone [ACD/IUPAC Name]
(5-Amino-1H-indazol-1-yl)(2-thiényl)méthanone [French] [ACD/IUPAC Name]
Methanone, (5-amino-1H-indazol-1-yl)-2-thienyl- [ACD/Index Name]
(5-AMINO-1H-INDAZOL-1-YL)(THIOPHEN-2-YL)METHANONE
1-(2-Thienylcarbonyl)-1H-indazol-5-amine
1H-Indazol-5-amine, 1-(2-thienylcarbonyl)-
23874-07-9 [RN]
5-25-10-00362 [Beilstein]
55-93-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0959662 [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: 496.7±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.2±28.2 °C
Index of Refraction: 1.762
Molar Refractivity: 67.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.49
ACD/KOC (pH 5.5): 235.75
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.54
ACD/KOC (pH 7.4): 236.45
Polar Surface Area: 89 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 66.6±7.0 dyne/cm
Molar Volume: 164.3±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.35E-008  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  307.6
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1506.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.649E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -9.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3980
   Biowin2 (Non-Linear Model)     :   0.0868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5266  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3884  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1118
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1097
 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):  0.000355 Pa (2.66E-006 mm Hg)
  Log Koa (Koawin est  ): 11.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00846 
       Octanol/air (Koa) model:  0.173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.234 
       Mackay model           :  0.404 
       Octanol/air (Koa) model:  0.933 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.6875 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.319 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  703.5
      Log Koc:  2.847 

 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 = 1.034 (BCF = 10.81)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.48E+008  hours   (6.167E+006 days)
    Half-Life from Model Lake : 1.615E+009  hours   (6.728E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       7.62e-005       1.23         1000       
   Water     19              900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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