ChemSpider 2D Image | 2-[2-(Diethylamino)ethyl]-5-({2-[(2-hydroxyethyl)amino]ethyl}amino)-2H-thiochromeno[4,3,2-cd]indazol-9-ol | C23H31N5O2S

2-[2-(Diethylamino)ethyl]-5-({2-[(2-hydroxyethyl)amino]ethyl}amino)-2H-thiochromeno[4,3,2-cd]indazol-9-ol

  • Molecular FormulaC23H31N5O2S
  • Average mass441.590 Da
  • Monoisotopic mass441.219849 Da
  • ChemSpider ID153003

More details:

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

2-[2-(Diethylamino)ethyl]-5-({2-[(2-hydroxyethyl)amino]ethyl}amino)-2H-thiochromeno[4,3,2-cd]indazol-9-ol [ACD/IUPAC Name]
2-[2-(Diethylamino)ethyl]-5-({2-[(2-hydroxyethyl)amino]ethyl}amino)-2H-thiochromeno[4,3,2-cd]indazol-9-ol [German] [ACD/IUPAC Name]
2-[2-(Diéthylamino)éthyl]-5-({2-[(2-hydroxyéthyl)amino]éthyl}amino)-2H-thiochroméno[4,3,2-cd]indazol-9-ol [French] [ACD/IUPAC Name]
2H-(1)Benzothiopyrano(4,3,2-cd)indazol-9-ol, 2-(2-(diethylamino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-
2H-[1]Benzothiopyrano[4,3,2-cd]indazol-9-ol, 2-[2-(diethylamino)ethyl]-5-[[2-[(2-hydroxyethyl)amino]ethyl]amino]- [ACD/Index Name]
14-[2-(diethylamino)ethyl]-10-[2-(2-hydroxyethylamino)ethylamino]-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
2-(2-Diethylamino-ethyl)-5-[2-(2-hydroxy-ethylamino)-ethylamino]-2H-6-thia-1,2-diaza-aceanthrylen-9-ol
94636-28-9 [RN]
CID 175624
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL290445/

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

PD 114595 [DBID]
PD-114595 [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: 708.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.7±3.0 kJ/mol
Flash Point: 382.0±32.9 °C
Index of Refraction: 1.675
Molar Refractivity: 124.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): -1.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 111 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 53.5±7.0 dyne/cm
Molar Volume: 331.6±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-017  (Modified Grain method)
    Subcooled liquid VP: 1.07E-014 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):  43.3
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54919 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 :   2.13E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.442E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -24.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5267
   Biowin2 (Non-Linear Model)     :   0.0140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0743  (months      )
   Biowin4 (Primary Survey Model) :   3.0267  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1482
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5542
 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):  1.43E-012 Pa (1.07E-014 mm Hg)
  Log Koa (Koawin est  ): 26.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+006 
       Octanol/air (Koa) model:  7.41E+013 
   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 = 430.4510 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.891 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    :  2.834E+005
      Log Koc:  5.452 

 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 = 0.514 (BCF = 3.268)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.776E+022  hours   (2.407E+021 days)
    Half-Life from Model Lake : 6.301E+023  hours   (2.626E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       2.05e-011       0.596        1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.3e+003 hr

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