ChemSpider 2D Image | Ethyl 6-methoxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indole-8-carboxylate | C13H13N3O4

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

  • Molecular FormulaC13H13N3O4
  • Average mass275.260 Da
  • Monoisotopic mass275.090607 Da
  • ChemSpider ID613449

More details:

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

306935-65-9 [RN]
6H-[1,2,5]Oxadiazolo[3,4-e]indole-8-carboxylic acid, 6-methoxy-7-methyl-, ethyl ester [ACD/Index Name]
6-Méthoxy-7-méthyl-6H-[1,2,5]oxadiazolo[3,4-e]indole-8-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-methoxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indole-8-carboxylate [ACD/IUPAC Name]
Ethyl 6-methoxy-7-methyl-6H-pyrrolo[3,2-e]-2,1,3-benzoxadiazole-8-carboxylate
Ethyl-6-methoxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indol-8-carboxylat [German] [ACD/IUPAC Name]
8-(Ethoxycarbonyl)-6-methoxy-7-methyl-6H-[1,2,5]oxadiazolo[3,4-e]indole
ETHYL 6-METHOXY-7-METHYL-[1,2,5]OXADIAZOLO[3,4-E]INDOLE-8-CARBOXYLATE
Ethyl 6-methoxy-7-methyl-6H[1,2,5]-oxadiazolo[3,4-e]indole-8-carboxylate
ETHYL6-METHOXY-7-METHYL-6H-[1,2,5]OXADIAZOLO[3,4-E]INDOLE-8-CARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00318780 [DBID]
Maybridge1_006913 [DBID]
ZINC00087060 [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: 412.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 203.5±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 69.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.05
ACD/KOC (pH 5.5): 668.13
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.05
ACD/KOC (pH 7.4): 668.13
Polar Surface Area: 79 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 190.8±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-007  (Modified Grain method)
    Subcooled liquid VP: 5.96E-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):  4.293
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1322.8 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]:  1.654E-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)         :   0.8453
   Biowin2 (Non-Linear Model)     :   0.9772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6562  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3451
   Biowin6 (MITI Non-Linear Model):   0.1236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3121
 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):  0.000795 Pa (5.96E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00378 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.12 
       Mackay model           :  0.232 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5944 E-12 cm3/molecule-sec
      Half-Life =     2.976 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.709 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3157
      Log Koc:  3.499 

 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 = 1.544 (BCF = 35.01)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.874E+004  hours   (2448 days)
    Half-Life from Model Lake :  6.41E+005  hours   (2.671E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.131           71.4         1000       
   Water     13.7            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.257           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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