ChemSpider 2D Image | [1-(3-Phenoxypropyl)-1H-indol-3-yl](2-thienyl)methanone | C22H19NO2S

[1-(3-Phenoxypropyl)-1H-indol-3-yl](2-thienyl)methanone

  • Molecular FormulaC22H19NO2S
  • Average mass361.457 Da
  • Monoisotopic mass361.113647 Da
  • ChemSpider ID1643807

More details:

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

[1-(3-Phenoxypropyl)-1H-indol-3-yl](2-thienyl)methanon [German] [ACD/IUPAC Name]
[1-(3-Phenoxypropyl)-1H-indol-3-yl](2-thienyl)methanone [ACD/IUPAC Name]
[1-(3-Phénoxypropyl)-1H-indol-3-yl](2-thiényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [1-(3-phenoxypropyl)-1H-indol-3-yl]-2-thienyl- [ACD/Index Name]
[1-(3-phenoxypropyl)-1H-indol-3-yl](thiophen-2-yl)methanone
1-(3-PHENOXYPROPYL)-3-(THIOPHENE-2-CARBONYL)-1H-INDOLE
1-(3-PHENOXYPROPYL)-3-(THIOPHENE-2-CARBONYL)INDOLE

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

ZINC02846691 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 568.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 297.5±25.9 °C
Index of Refraction: 1.633
Molar Refractivity: 107.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5079.87
ACD/KOC (pH 5.5): 15640.17
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5079.87
ACD/KOC (pH 7.4): 15640.17
Polar Surface Area: 59 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 301.7±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-010  (Modified Grain method)
    Subcooled liquid VP: 2.27E-008 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):  0.05881
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044244 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.779E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -8.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8423
   Biowin2 (Non-Linear Model)     :   0.8131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3418  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2048
   Biowin6 (MITI Non-Linear Model):   0.0520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3222
 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):  3.03E-006 Pa (2.27E-008 mm Hg)
  Log Koa (Koawin est  ): 14.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.7540 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.57E+005
      Log Koc:  5.553 

 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 = 2.926 (BCF = 843.3)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.947E+007  hours   (1.645E+006 days)
    Half-Life from Model Lake : 4.306E+008  hours   (1.794E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       0.00551         1.4          1000       
   Water     4.22            900          1000       
   Soil      49.9            1.8e+003     1000       
   Sediment  45.9            8.1e+003     0          
     Persistence Time: 2.92e+003 hr

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