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ChemSpider 2D Image | Ethyl (6-ethyl-1,3,4,5-tetrahydropyrano[4,3-b]indol-4-yl)acetate | C17H21NO3

Ethyl (6-ethyl-1,3,4,5-tetrahydropyrano[4,3-b]indol-4-yl)acetate

  • Molecular FormulaC17H21NO3
  • Average mass287.353 Da
  • Monoisotopic mass287.152130 Da
  • ChemSpider ID114885

More details:

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

(6-Éthyl-1,3,4,5-tétrahydropyrano[4,3-b]indol-4-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
Ethyl (6-ethyl-1,3,4,5-tetrahydropyrano[4,3-b]indol-4-yl)acetate [ACD/IUPAC Name]
Ethyl-(6-ethyl-1,3,4,5-tetrahydropyrano[4,3-b]indol-4-yl)acetat [German] [ACD/IUPAC Name]
Pyrano[4,3-b]indole-4-acetic acid, 6-ethyl-1,3,4,5-tetrahydro-, ethyl ester [ACD/Index Name]
122761-89-1 [RN]
ETIAA

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

Density: 1.2±0.1 g/cm3
Boiling Point: 452.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 227.5±27.3 °C
Index of Refraction: 1.581
Molar Refractivity: 82.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 289.34
ACD/KOC (pH 5.5): 2011.32
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 289.34
ACD/KOC (pH 7.4): 2011.32
Polar Surface Area: 51 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 246.6±3.0 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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-007  (Modified Grain method)
    Subcooled liquid VP: 3.08E-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):  8.955
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.577 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-011  atm-m3/mole
   Group Method:   4.77E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.869E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -8.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5469
   Biowin2 (Non-Linear Model)     :   0.6753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5460  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5153  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2253
   Biowin6 (MITI Non-Linear Model):   0.1275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0267
 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):  0.000411 Pa (3.08E-006 mm Hg)
  Log Koa (Koawin est  ): 12.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00731 
       Octanol/air (Koa) model:  1.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.209 
       Mackay model           :  0.369 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.1760 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3129
      Log Koc:  3.495 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.685E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.303  years  
  Kb Half-Life at pH 7:      13.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.195 (BCF = 156.5)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.081E+009  hours   (8.67E+007 days)
    Half-Life from Model Lake :  2.27E+010  hours   (9.458E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       4.62e-006       1.15         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.51            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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