ChemSpider 2D Image | 9-METHYL-4,5-DIHYDRO[1,2,5]OXADIAZOLO[3,4-F]CINNOLINE | C9H8N4O

9-METHYL-4,5-DIHYDRO[1,2,5]OXADIAZOLO[3,4-F]CINNOLINE

  • Molecular FormulaC9H8N4O
  • Average mass188.186 Da
  • Monoisotopic mass188.069809 Da
  • ChemSpider ID525612

More details:

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

[1,2,5]Oxadiazolo[3,4-f]cinnoline, 4,5-dihydro-9-methyl- [ACD/Index Name]
302604-98-4 [RN]
9-Methyl-4,5-dihydro[1,2,5]oxadiazolo[3,4-f]cinnolin [German] [ACD/IUPAC Name]
9-METHYL-4,5-DIHYDRO[1,2,5]OXADIAZOLO[3,4-F]CINNOLINE [ACD/IUPAC Name]
9-Méthyl-4,5-dihydro[1,2,5]oxadiazolo[3,4-f]cinnoline [French] [ACD/IUPAC Name]
9-Methyl-4,5-dihydro-2-oxa-1,3,6,7-tetraaza-cyclopenta[a]naphthalene
3-[Ethoxy(dimethyl)silyl]-1-propanamine [ACD/IUPAC Name]
3-[ethoxy(dimethyl)silyl]propan-1-amine
4,5-Dihydro-9-methyl-1,2,5-oxadiazol[3,4-f]cinnoline
8,9-Dihydro-4-methyl-1,2,5-oxadiazol[3,4-f]cinnoline
More...

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

BAS 00132414 [DBID]
MLS000038950 [DBID]
SMR000038094 [DBID]
ZINC00086487 [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: 430.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 232.3±20.5 °C
Index of Refraction: 1.611
Molar Refractivity: 47.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.04
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.54
ACD/KOC (pH 5.5): 85.94
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.54
ACD/KOC (pH 7.4): 85.94
Polar Surface Area: 65 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 67.1±3.0 dyne/cm
Molar Volume: 138.0±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-006  (Modified Grain method)
    Subcooled liquid VP: 6.22E-005 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):  242
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70883 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.499E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -6.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8220
   Biowin2 (Non-Linear Model)     :   0.8877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5587  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0906
   Biowin6 (MITI Non-Linear Model):   0.0613
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1253
 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):  0.00829 Pa (6.22E-005 mm Hg)
  Log Koa (Koawin est  ): 8.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000362 
       Octanol/air (Koa) model:  3.37E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0129 
       Mackay model           :  0.0281 
       Octanol/air (Koa) model:  0.00269 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4995 E-12 cm3/molecule-sec
      Half-Life =     1.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.115 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  219.4
      Log Koc:  2.341 

 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 = 0.388 (BCF = 2.443)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.754E+005  hours   (7307 days)
    Half-Life from Model Lake : 1.913E+006  hours   (7.972E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0534          34.2         1000       
   Water     34.8            900          1000       
   Soil      65              1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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