ChemSpider 2D Image | 2-Methyl-1,3-bis[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]-2-propanamine | C10H15N5O4

2-Methyl-1,3-bis[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]-2-propanamine

  • Molecular FormulaC10H15N5O4
  • Average mass269.257 Da
  • Monoisotopic mass269.112396 Da
  • ChemSpider ID672097

More details:

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

2-Methyl-1,3-bis[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]-2-propanamin [German] [ACD/IUPAC Name]
2-Methyl-1,3-bis[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]-2-propanamine [ACD/IUPAC Name]
2-Méthyl-1,3-bis[(4-méthyl-1,2,5-oxadiazol-3-yl)oxy]-2-propanamine [French] [ACD/IUPAC Name]
2-methyl-1,3-bis[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propan-2-amine
2-Propanamine, 2-methyl-1,3-bis[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]- [ACD/Index Name]
340690-79-1 [RN]
1,3-bis(4-methyl(1,2,5-oxadiazol-3-yl)oxy)-2-methylprop-2-ylamine
1-Methyl-2-(4-methyl-furazan-3-yloxy)-1-(4-methyl-
1-Methyl-2-(4-methylfurazan-3-yloxy)-1-(4-methyl-furazan-3-yloxymethyl)ethylamine
1-Methyl-2-(4-methyl-furazan-3-yloxy)-1-(4-methyl-furazan-3-yloxymethyl)-ethylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00434912 [DBID]
MFCD00747781 [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: 419.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 207.3±31.5 °C
Index of Refraction: 1.525
Molar Refractivity: 63.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.23
ACD/LogD (pH 5.5): -1.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.62
Polar Surface Area: 122 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 206.1±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-006  (Modified Grain method)
    Subcooled liquid VP: 5.8E-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):  2638
       log Kow used: 2.17 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.217E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -10.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9624
   Biowin2 (Non-Linear Model)     :   0.9856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1505  (months      )
   Biowin4 (Primary Survey Model) :   3.3663  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5846
   Biowin6 (MITI Non-Linear Model):   0.2699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2640
 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):  0.00773 Pa (5.8E-005 mm Hg)
  Log Koa (Koawin est  ): 12.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000388 
       Octanol/air (Koa) model:  1.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0138 
       Mackay model           :  0.0301 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.4549 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.954 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.022 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114
      Log Koc:  2.057 

 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 = 0.971 (BCF = 9.344)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.929E+009  hours   (8.038E+007 days)
    Half-Life from Model Lake : 2.105E+010  hours   (8.769E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       3.35e-006       5.91         1000       
   Water     19.7            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  0.0975          1.3e+004     0          
     Persistence Time: 2.06e+003 hr

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