ChemSpider 2D Image | N-Butoxy[1,2,5]oxadiazolo[3,4-d]pyrimidin-7-amine | C8H11N5O2

N-Butoxy[1,2,5]oxadiazolo[3,4-d]pyrimidin-7-amine

  • Molecular FormulaC8H11N5O2
  • Average mass209.205 Da
  • Monoisotopic mass209.091278 Da
  • ChemSpider ID1422646

More details:

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

[1,2,5]oxadiazolo[3,4-d]pyrimidin-7(6H)-one, O-butyloxime, (7E)-
[1,2,5]Oxadiazolo[3,4-d]pyrimidin-7-amine, N-butoxy- [ACD/Index Name]
N-Butoxy[1,2,5]oxadiazolo[3,4-d]pyrimidin-7-amin [German] [ACD/IUPAC Name]
N-Butoxy[1,2,5]oxadiazolo[3,4-d]pyrimidin-7-amine [ACD/IUPAC Name]
N-Butoxy[1,2,5]oxadiazolo[3,4-d]pyrimidin-7-amine [French] [ACD/IUPAC Name]
(7E)-N-butoxy[1,2,5]oxadiazolo[3,4-d]pyrimidin-7(6H)-imine
[1,2,5]oxadiazolo[3,4-d]pyrimidin-7(6H)-one O-butyloxime
312515-14-3 [RN]
6H-[1,2,5]Oxadiazolo[3,4-d]pyrimidin-7-one O-butyl-oxime
AC1LYHE4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1965/0082666 [DBID]
AG-205/37219030 [DBID]
MLS000705861 [DBID]
SMR000225807 [DBID]
ZINC02189961 [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: 311.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.3±3.0 kJ/mol
    Flash Point: 142.3±30.7 °C
    Index of Refraction: 1.616
    Molar Refractivity: 54.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.86
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 6.40
    ACD/KOC (pH 5.5): 131.42
    ACD/LogD (pH 7.4): 1.36
    ACD/BCF (pH 7.4): 6.40
    ACD/KOC (pH 7.4): 131.42
    Polar Surface Area: 86 Å2
    Polarizability: 21.4±0.5 10-24cm3
    Surface Tension: 65.4±3.0 dyne/cm
    Molar Volume: 154.6±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000241 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):  525.1
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.331E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -9.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7564
   Biowin2 (Non-Linear Model)     :   0.8678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0352  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8150  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2466
   Biowin6 (MITI Non-Linear Model):   0.1105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4213
 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):  0.0321 Pa (0.000241 mm Hg)
  Log Koa (Koawin est  ): 11.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E-005 
       Octanol/air (Koa) model:  0.175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00336 
       Mackay model           :  0.00741 
       Octanol/air (Koa) model:  0.933 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.8345 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  432.7
      Log Koc:  2.636 

 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 = 0.989 (BCF = 9.752)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.598E+008  hours   (6.658E+006 days)
    Half-Life from Model Lake : 1.743E+009  hours   (7.263E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       9.95e-005       1.28         1000       
   Water     20.9            360          1000       
   Soil      79              720          1000       
   Sediment  0.0926          3.24e+003    0          
     Persistence Time: 729 hr

    Click to predict properties on the Chemicalize site


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