ChemSpider 2D Image | CYM5181 | C17H17N3O3

CYM5181

  • Molecular FormulaC17H17N3O3
  • Average mass311.335 Da
  • Monoisotopic mass311.126984 Da
  • ChemSpider ID845917

More details:

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

4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridin [German] [ACD/IUPAC Name]
4-[5-(3,4-Diethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine [ACD/IUPAC Name]
4-[5-(3,4-Diéthoxyphényl)-1,2,4-oxadiazol-3-yl]pyridine [French] [ACD/IUPAC Name]
CYM5181
Pyridine, 4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]- [ACD/Index Name]
1,2-diethoxy-4-(3-(4-pyridyl)(1,2,4-oxadiazol-5-yl))benzene
4-[5-(3,4-Diethoxy-phenyl)-[1,2,4]oxadiazol-3-yl]-pyridine
5-(3,4-diethoxyphenyl)-3-(4-pyridyl)-1,2,4-oxadiazole
5-(3,4-diethoxyphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
695155-81-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3992/0170108 [DBID]
MLS000063560 [DBID]
SMR000075132 [DBID]
ZINC00618204 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 487.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 248.4±31.5 °C
Index of Refraction: 1.556
Molar Refractivity: 84.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.55
ACD/KOC (pH 5.5): 702.49
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.56
ACD/KOC (pH 7.4): 702.50
Polar Surface Area: 70 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 263.5±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.6E-009  (Modified Grain method)
    Subcooled liquid VP: 5.02E-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):  53.24
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  150.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.387E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -10.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7086
   Biowin2 (Non-Linear Model)     :   0.8094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1807  (months      )
   Biowin4 (Primary Survey Model) :   3.5340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3000
   Biowin6 (MITI Non-Linear Model):   0.0732
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0580
 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):  6.69E-005 Pa (5.02E-007 mm Hg)
  Log Koa (Koawin est  ): 13.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0448 
       Octanol/air (Koa) model:  2.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.618 
       Mackay model           :  0.782 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.3043 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.7 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.441E+004
      Log Koc:  4.388 

 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 = 1.371 (BCF = 23.47)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.224E+008  hours   (3.843E+007 days)
    Half-Life from Model Lake : 1.006E+010  hours   (4.193E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       1.97e-005       5.21         1000       
   Water     12.7            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  0.159           1.3e+004     0          
     Persistence Time: 2.51e+003 hr

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