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Search term: MF = 'C_{22}H_{28}N_{4}O'
ChemSpider 2D Image | 2,5-Bis(4-diethylaminophenyl)-1,3,4-oxadiazole | C22H28N4O

2,5-Bis(4-diethylaminophenyl)-1,3,4-oxadiazole

  • Molecular FormulaC22H28N4O
  • Average mass364.484 Da
  • Monoisotopic mass364.226318 Da
  • ChemSpider ID66904

More details:

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

1679-98-7 [RN]
2,5-Bis(4-diethylaminophenyl)-1,3,4-oxadiazole
4,4'-(1,3,4-Oxadiazol-2,5-diyl)bis(N,N-diethylanilin) [German] [ACD/IUPAC Name]
4,4'-(1,3,4-Oxadiazole-2,5-diyl)bis(N,N-diethylaniline) [ACD/IUPAC Name]
4,4'-(1,3,4-Oxadiazole-2,5-diyl)bis(N,N-diéthylaniline) [French] [ACD/IUPAC Name]
Benzenamine, 4,4'-(1,3,4-oxadiazole-2,5-diyl)bis[N,N-diethyl- [ACD/Index Name]
MFCD00010070 [MDL number]
(3-Butoxy-5-formylphenyl)boronic acid [ACD/IUPAC Name]
(4-{5-[4-(diethylamino)phenyl](1,3,4-oxadiazol-2-yl)}phenyl)diethylamine
[1679-98-7] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01995233 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 526.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.2±32.9 °C
Index of Refraction: 1.585
Molar Refractivity: 111.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.11
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 4996.18
ACD/KOC (pH 5.5): 15291.25
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5184.87
ACD/KOC (pH 7.4): 15868.74
Polar Surface Area: 45 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 331.3±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.26E-011  (Modified Grain method)
    Subcooled liquid VP: 1.12E-008 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):  0.4183
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.062E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -9.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1635
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8841  (months      )
   Biowin4 (Primary Survey Model) :   2.7459  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2768
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2914
 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):  1.49E-006 Pa (1.12E-008 mm Hg)
  Log Koa (Koawin est  ): 14.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01 
       Octanol/air (Koa) model:  27.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.4139 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.511E+005
      Log Koc:  5.400 

 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 = 2.981 (BCF = 957.5)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.404E+007  hours   (3.502E+006 days)
    Half-Life from Model Lake : 9.168E+008  hours   (3.82E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.00508         1.09         1000       
   Water     7.61            1.44e+003    1000       
   Soil      78.1            2.88e+003    1000       
   Sediment  14.3            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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