ChemSpider 2D Image | Proxibutene | C22H27NO2

Proxibutene

  • Molecular FormulaC22H27NO2
  • Average mass337.455 Da
  • Monoisotopic mass337.204193 Da
  • ChemSpider ID166148

More details:

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

14089-84-0 [RN]
3-[(Dimethylamino)methyl]-1,2-diphenyl-3-buten-2-yl propionate [ACD/IUPAC Name]
3-[(Dimethylamino)methyl]-1,2-diphenyl-3-buten-2-ylpropionat [German] [ACD/IUPAC Name]
47419-52-3 [RN]
Benzeneethanol, α-[1-[(dimethylamino)methyl]ethenyl]-α-phenyl-, propanoate (ester) [ACD/Index Name]
Propionate de 3-[(diméthylamino)méthyl]-1,2-diphényl-3-butén-2-yle [French] [ACD/IUPAC Name]
Proxibutene [INN]
UNII:7F228A0THI
UNII:ESH23ZBF8P
декспроксибутен [Russian] [INN]
More...

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

Ba 40088 [DBID]
Ba-40088 [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: 445.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 133.3±19.6 °C
Index of Refraction: 1.547
Molar Refractivity: 102.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 7.66
ACD/KOC (pH 5.5): 22.85
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 244.48
ACD/KOC (pH 7.4): 729.52
Polar Surface Area: 30 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 321.5±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-007  (Modified Grain method)
    Subcooled liquid VP: 5.16E-006 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):  2.423
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.76431 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.066E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -7.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6827
   Biowin2 (Non-Linear Model)     :   0.9259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0959  (months      )
   Biowin4 (Primary Survey Model) :   3.0896  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1736
   Biowin6 (MITI Non-Linear Model):   0.0407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3747
 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):  0.000688 Pa (5.16E-006 mm Hg)
  Log Koa (Koawin est  ): 12.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00436 
       Octanol/air (Koa) model:  0.531 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.136 
       Mackay model           :  0.259 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.3623 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.921 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.039E+005
      Log Koc:  5.309 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.071E-002  L/mol-sec
  Kb Half-Life at pH 8:     158.191  days   
  Kb Half-Life at pH 7:       4.331  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.349 (BCF = 2236)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.221E+005  hours   (2.175E+004 days)
    Half-Life from Model Lake : 5.696E+006  hours   (2.373E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.00674         1.71         1000       
   Water     5.5             1.44e+003    1000       
   Soil      65.3            2.88e+003    1000       
   Sediment  29.2            1.3e+004     0          
     Persistence Time: 3.47e+003 hr

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