ChemSpider 2D Image | MFCD02081705 | C28H39NO3

MFCD02081705

  • Molecular FormulaC28H39NO3
  • Average mass437.614 Da
  • Monoisotopic mass437.292999 Da
  • ChemSpider ID4649286

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(2,6-diisopropylphenyl)-3-[4-(hexyloxy)-3-methoxyphenyl]-2-propenamide
(2E)-N-(2,6-Diisopropylphenyl)-3-[4-(hexyloxy)-3-methoxyphenyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(2,6-Diisopropylphenyl)-3-[4-(hexyloxy)-3-methoxyphenyl]acrylamide [ACD/IUPAC Name]
(2E)-N-(2,6-Diisopropylphényl)-3-[4-(hexyloxy)-3-méthoxyphényl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-[2,6-bis(1-methylethyl)phenyl]-3-[4-(hexyloxy)-3-methoxyphenyl]-, (2E)- [ACD/Index Name]
MFCD02081705
(2E)-N-[2,6-bis(methylethyl)phenyl]-3-(4-hexyloxy-3-methoxyphenyl)prop-2-enamide
(2E)-N-[2,6-bis(propan-2-yl)phenyl]-3-[4-(hexyloxy)-3-methoxyphenyl]prop-2-enamide
(2E)-N-[2,6-di(propan-2-yl)phenyl]-3-[4-(hexyloxy)-3-methoxyphenyl]prop-2-enamide
N-(2,6-DIISOPROPYLPHENYL)-3-(4-(HEXYLOXY)-3-METHOXYPHENYL)ACRYLAMIDE

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

ZINC04040146 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 578.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 303.9±30.1 °C
Index of Refraction: 1.559
Molar Refractivity: 136.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 8.89
ACD/LogD (pH 5.5): 7.53
ACD/BCF (pH 5.5): 310136.13
ACD/KOC (pH 5.5): 296765.25
ACD/LogD (pH 7.4): 7.53
ACD/BCF (pH 7.4): 310168.81
ACD/KOC (pH 7.4): 296796.53
Polar Surface Area: 48 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 422.1±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) =  6.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-012  (Modified Grain method)
    Subcooled liquid VP: 5.56E-010 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):  0.001981
       log Kow used: 6.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6202e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.947E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.97  (KowWin est)
  Log Kaw used:  -9.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2309
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2103  (months      )
   Biowin4 (Primary Survey Model) :   3.7080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2190
   Biowin6 (MITI Non-Linear Model):   0.0470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9233
 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):  7.41E-008 Pa (5.56E-010 mm Hg)
  Log Koa (Koawin est  ): 16.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.5 
       Octanol/air (Koa) model:  7.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.5507 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 122.2107 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.074 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.050 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]
   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    :  8.31E+005
      Log Koc:  5.920 

 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 = 4.669 (BCF = 4.662e+004)
       log Kow used: 6.97 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.541E+008  hours   (6.419E+006 days)
    Half-Life from Model Lake : 1.681E+009  hours   (7.003E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       0.0132          1.98         1000       
   Water     1.49            1.44e+003    1000       
   Soil      35              2.88e+003    1000       
   Sediment  63.5            1.3e+004     0          
     Persistence Time: 4.99e+003 hr

Click to predict properties on the Chemicalize site


Advertisement