ChemSpider 2D Image | Ethyl 6-butoxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indole-8-carboxylate | C16H19N3O4

Ethyl 6-butoxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indole-8-carboxylate

  • Molecular FormulaC16H19N3O4
  • Average mass317.340 Da
  • Monoisotopic mass317.137543 Da
  • ChemSpider ID2488882

More details:

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

6-Butoxy-7-méthyl-6H-[1,2,5]oxadiazolo[3,4-e]indole-8-carboxylate d'éthyle [French] [ACD/IUPAC Name]
6H-[1,2,5]Oxadiazolo[3,4-e]indole-8-carboxylic acid, 6-butoxy-7-methyl-, ethyl ester [ACD/Index Name]
Ethyl 6-butoxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indole-8-carboxylate [ACD/IUPAC Name]
Ethyl-6-butoxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indol-8-carboxylat [German] [ACD/IUPAC Name]
6-Butoxy-7-methyl-6H-2-oxa-1,3,6-triaza-as-indacene-8-carboxylic acid ethyl ester
6-butoxy-7-methyl-pyrrolo[2,3-g][2,1,3]benzoxadiazole-8-carboxylic acid ethyl ester
ethyl 6-butoxy-7-methyl-1,2,5-oxadiazolo[3,4-e]indole-8-carboxylate
ETHYL 6-BUTOXY-7-METHYLPYRROLO[2,3-G][2,1,3]BENZOXADIAZOLE-8-CARBOXYLATE

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

AJ-292/14298017 [DBID]
MLS000043184 [DBID]
SMR000019805 [DBID]
ZINC04110542 [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: 445.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 222.9±31.5 °C
Index of Refraction: 1.613
Molar Refractivity: 83.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 548.21
ACD/KOC (pH 5.5): 3177.89
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 548.21
ACD/KOC (pH 7.4): 3177.89
Polar Surface Area: 79 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 45.9±7.0 dyne/cm
Molar Volume: 239.0±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-008  (Modified Grain method)
    Subcooled liquid VP: 8.32E-007 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):  0.1349
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.510E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9337
   Biowin2 (Non-Linear Model)     :   0.9933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8616  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8194  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3682
   Biowin6 (MITI Non-Linear Model):   0.1318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0724
 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):  0.000111 Pa (8.32E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.027 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.494 
       Mackay model           :  0.684 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1095 E-12 cm3/molecule-sec
      Half-Life =     0.708 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.495 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.589 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.981E+004
      Log Koc:  4.297 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.679 (BCF = 477.2)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.893E+004  hours   (788.8 days)
    Half-Life from Model Lake : 2.067E+005  hours   (8612 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.599           17           1000       
   Water     18.4            360          1000       
   Soil      75.5            720          1000       
   Sediment  5.51            3.24e+003    0          
     Persistence Time: 632 hr

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