ChemSpider 2D Image | 2-{4-[(1Z)-1,2-Bis(4-methoxyphenyl)-1-buten-1-yl]phenoxy}-N,N-diethylethanamine | C30H37NO3

2-{4-[(1Z)-1,2-Bis(4-methoxyphenyl)-1-buten-1-yl]phenoxy}-N,N-diethylethanamine

  • Molecular FormulaC30H37NO3
  • Average mass459.620 Da
  • Monoisotopic mass459.277344 Da
  • ChemSpider ID2301539
  • Double-bond stereo - Double-bond stereo


More details:






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

2-{4-[(1Z)-1,2-Bis(4-methoxyphenyl)-1-buten-1-yl]phenoxy}-N,N-diethylethanamin [German] [ACD/IUPAC Name]
2-{4-[(1Z)-1,2-Bis(4-methoxyphenyl)-1-buten-1-yl]phenoxy}-N,N-diethylethanamine [ACD/IUPAC Name]
2-{4-[(1Z)-1,2-Bis(4-méthoxyphényl)-1-butén-1-yl]phénoxy}-N,N-diéthyléthanamine [French] [ACD/IUPAC Name]
Ethanamine, 2-[4-[(1Z)-1,2-bis(4-methoxyphenyl)-1-buten-1-yl]phenoxy]-N,N-diethyl- [ACD/Index Name]
2-(4-(1,2-Bis(4-methoxyphenyl)-1-butenyl)phenoxy)-N,N-diethylethanamine
33406-36-9 [RN]
42920-39-8 [RN]
Ethanamine, 2-(4-(1,2-bis(4-methoxyphenyl)-1-butenyl)phenoxy)-N,N-diethyl- (9CI)
H774
Triethylamine, 2-(p-(1,2-bis(p-methoxyphenyl)-1-butenyl)phenoxy)-

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

BRN 2341399 [DBID]
H 774 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 578.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 149.7±27.3 °C
Index of Refraction: 1.561
Molar Refractivity: 141.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 8.84
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 159.20
ACD/KOC (pH 5.5): 176.85
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 1209.56
ACD/KOC (pH 7.4): 1343.71
Polar Surface Area: 31 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 437.3±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) =  7.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-011  (Modified Grain method)
    Subcooled liquid VP: 2.84E-009 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):  0.005767
       log Kow used: 7.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0005681 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.951E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.45  (KowWin est)
  Log Kaw used:  -9.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7192
   Biowin2 (Non-Linear Model)     :   0.7318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7543  (months      )
   Biowin4 (Primary Survey Model) :   3.1280  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1933
   Biowin6 (MITI Non-Linear Model):   0.0193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1178
 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):  3.79E-007 Pa (2.84E-009 mm Hg)
  Log Koa (Koawin est  ): 17.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92 
       Octanol/air (Koa) model:  6.11E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.5284 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.147 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1965.599854 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      0.840 Min
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.377E+007
      Log Koc:  7.805 

 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 = 4.198 (BCF = 1.579e+004)
       log Kow used: 7.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.531E+008  hours   (1.888E+007 days)
    Half-Life from Model Lake : 4.943E+009  hours   (2.06E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.000136        0.0138       1000       
   Water     1.45            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  68              1.3e+004     0          
     Persistence Time: 4.68e+003 hr




                    

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