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Search term: MF = 'C_{30}H_{26}N_{2}O_{4}'
ChemSpider 2D Image | (2E)-N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-3-(5-phenyl-2-furyl)acrylamide | C30H26N2O4

(2E)-N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-3-(5-phenyl-2-furyl)acrylamide

  • Molecular FormulaC30H26N2O4
  • Average mass478.538 Da
  • Monoisotopic mass478.189270 Da
  • ChemSpider ID17533730

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-3-(5-phenyl-2-furyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-3-(5-phenyl-2-furyl)acrylamide [ACD/IUPAC Name]
(2E)-N-[5-(5-Isopropyl-1,3-benzoxazol-2-yl)-2-méthoxyphényl]-3-(5-phényl-2-furyl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-[2-methoxy-5-[5-(1-methylethyl)-2-benzoxazolyl]phenyl]-3-(5-phenyl-2-furanyl)-, (2E)- [ACD/Index Name]
(2E)-N-{2-methoxy-5-[5-(propan-2-yl)-1,3-benzoxazol-2-yl]phenyl}-3-(5-phenylfuran-2-yl)prop-2-enamide
N-[5-(5-Isopropyl-benzooxazol-2-yl)-2-methoxy-phenyl]-3-(5-phenyl-furan-2-yl)-acrylamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 670.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.5±3.0 kJ/mol
Flash Point: 359.3±31.5 °C
Index of Refraction: 1.650
Molar Refractivity: 141.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.77
ACD/LogD (pH 5.5): 6.46
ACD/BCF (pH 5.5): 47458.07
ACD/KOC (pH 5.5): 77395.93
ACD/LogD (pH 7.4): 6.46
ACD/BCF (pH 7.4): 47519.49
ACD/KOC (pH 7.4): 77496.10
Polar Surface Area: 78 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 388.9±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) =  6.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-016  (Modified Grain method)
    Subcooled liquid VP: 3.24E-013 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):  0.001937
       log Kow used: 6.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00027047 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.712E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.68  (KowWin est)
  Log Kaw used:  -15.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0445
   Biowin2 (Non-Linear Model)     :   0.9715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9765  (months      )
   Biowin4 (Primary Survey Model) :   3.3762  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2790
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0433
 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):  4.32E-011 Pa (3.24E-013 mm Hg)
  Log Koa (Koawin est  ): 21.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E+004 
       Octanol/air (Koa) model:  2.28E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.4236 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 176.0836 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.740 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.729 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.951E+007
      Log Koc:  7.695 

 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 = 4.444 (BCF = 2.779e+004)
       log Kow used: 6.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.016E+014  hours   (4.235E+012 days)
    Half-Life from Model Lake : 1.109E+015  hours   (4.62E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  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       0.000178        1.4          1000       
   Water     1.45            1.44e+003    1000       
   Soil      43.9            2.88e+003    1000       
   Sediment  54.6            1.3e+004     0          
     Persistence Time: 5.94e+003 hr

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