Found 4153 results

Search term: MF = 'C_{15}H_{17}N_{5}O_{3}'
ChemSpider 2D Image | 4-{5-[(2-Isopropyl-5-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}-1,2,5-oxadiazol-3-amine | C15H17N5O3

4-{5-[(2-Isopropyl-5-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}-1,2,5-oxadiazol-3-amine

  • Molecular FormulaC15H17N5O3
  • Average mass315.327 Da
  • Monoisotopic mass315.133148 Da
  • ChemSpider ID624406

More details:

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

1,2,5-Oxadiazol-3-amine, 4-[5-[[5-methyl-2-(1-methylethyl)phenoxy]methyl]-1,2,4-oxadiazol-3-yl]- [ACD/Index Name]
4-{5-[(2-Isopropyl-5-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}-1,2,5-oxadiazol-3-amin [German] [ACD/IUPAC Name]
4-{5-[(2-Isopropyl-5-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl}-1,2,5-oxadiazol-3-amine [ACD/IUPAC Name]
4-{5-[(2-Isopropyl-5-méthylphénoxy)méthyl]-1,2,4-oxadiazol-3-yl}-1,2,5-oxadiazol-3-amine [French] [ACD/IUPAC Name]
[4-[5-[(2-isopropyl-5-methyl-phenoxy)methyl]-1,2,4-oxadiazol-3-yl]furazan-3-yl]amine
4-(5-{[5-methyl-2-(methylethyl)phenoxy]methyl}-1,2,4-oxadiazol-3-yl)-1,2,5-oxadiazole-3-ylamine
4-(5-{[5-methyl-2-(propan-2-yl)phenoxy]methyl}-1,2,4-oxadiazol-3-yl)-1,2,5-oxadiazol-3-amine
4-[5-(2-Isopropyl-5-methyl-phenoxymethyl)-[1,2,4]oxadiazol-3-yl]-furazan-3-ylamine
cid_715594
Furazane, 3-amino-4-[5-(2-isopropyl-5-methylphenoxymethyl)-[1,2,4]oxadiazol-3-yl]-

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

A3331/0141473 [DBID]
MLS000119200 [DBID]
SMR000096128 [DBID]
ZINC00112160 [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: 528.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.4±32.9 °C
Index of Refraction: 1.582
Molar Refractivity: 82.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 356.16
ACD/KOC (pH 5.5): 2333.84
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 356.16
ACD/KOC (pH 7.4): 2333.84
Polar Surface Area: 113 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 246.5±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-009  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  12.49
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1752.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.050E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -11.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6049
   Biowin2 (Non-Linear Model)     :   0.5066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1596  (months      )
   Biowin4 (Primary Survey Model) :   3.2245  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1870
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1696
 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):  4.65E-005 Pa (3.49E-007 mm Hg)
  Log Koa (Koawin est  ): 14.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0645 
       Octanol/air (Koa) model:  65.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.7 
       Mackay model           :  0.838 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.6633 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.769 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1394
      Log Koc:  3.144 

 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 = 1.917 (BCF = 82.59)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.54E+009  hours   (1.892E+008 days)
    Half-Life from Model Lake : 4.953E+010  hours   (2.064E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       4.73e-006       3.07         1000       
   Water     9.4             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.629           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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