ChemSpider 2D Image | 5-[(2-Aminoethyl)amino]-2-[2-(diethylamino)ethyl]-2H-thiochromeno[4,3,2-cd]indazol-9-ol | C21H27N5OS

5-[(2-Aminoethyl)amino]-2-[2-(diethylamino)ethyl]-2H-thiochromeno[4,3,2-cd]indazol-9-ol

  • Molecular FormulaC21H27N5OS
  • Average mass397.537 Da
  • Monoisotopic mass397.193634 Da
  • ChemSpider ID2299711

More details:

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

113457-06-0 [RN]
2H-(1)Benzothiopyrano(4,3,2-cd)indazol-9-ol, 5-((2-aminoethyl)amino)-2-(2-(diethylamino)ethyl)-
2H-[1]Benzothiopyrano[4,3,2-cd]indazol-9-ol, 5-[(2-aminoethyl)amino]-2-[2-(diethylamino)ethyl]- [ACD/Index Name]
5-[(2-Aminoethyl)amino]-2-[2-(diethylamino)ethyl]-2H-[1]benzothiopyrano[4,3,2-cd]indazol-9-ol
5-[(2-Aminoethyl)amino]-2-[2-(diethylamino)ethyl]-2H-thiochromeno[4,3,2-cd]indazol-9-ol [ACD/IUPAC Name]
5-[(2-Aminoethyl)amino]-2-[2-(diethylamino)ethyl]-2H-thiochromeno[4,3,2-cd]indazol-9-ol [German] [ACD/IUPAC Name]
5-[(2-Aminoéthyl)amino]-2-[2-(diéthylamino)éthyl]-2H-thiochroméno[4,3,2-cd]indazol-9-ol [French] [ACD/IUPAC Name]
10-(2-aminoethylamino)-14-[2-(diethylamino)ethyl]-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-ol
2H-[1]BENZOTHIOPYRANO[4,3,2-CD]INDAZOL-9-OL,5-[(2-AMINOETHYL)AMINO]-2-[2-(DIETHYLAMINO)ETHYL]-
5-(2-Amino-ethylamino)-2-(2-diethylamino-ethyl)-2H-6-thia-1,2-diaza-aceanthrylen-9-ol

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

PD 121373 [DBID]
PD-121373 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 643.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.4±3.0 kJ/mol
Flash Point: 343.1±31.5 °C
Index of Refraction: 1.697
Molar Refractivity: 113.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): -1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 294.3±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-014  (Modified Grain method)
    Subcooled liquid VP: 2.36E-011 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):  30.05
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4125.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.506E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -20.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3889
   Biowin2 (Non-Linear Model)     :   0.0086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0117  (months      )
   Biowin4 (Primary Survey Model) :   2.9608  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2772
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7389
 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):  3.15E-009 Pa (2.36E-011 mm Hg)
  Log Koa (Koawin est  ): 23.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  953 
       Octanol/air (Koa) model:  2.55E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 373.6061 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.613 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.988E+006
      Log Koc:  6.298 

 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 = 1.555 (BCF = 35.92)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  2E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.837E+018  hours   (2.432E+017 days)
    Half-Life from Model Lake : 6.367E+019  hours   (2.653E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       6.5e-011        0.687        1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.235           1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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