ChemSpider 2D Image | Deanol benzilate | C18H21NO3

Deanol benzilate

  • Molecular FormulaC18H21NO3
  • Average mass299.364 Da
  • Monoisotopic mass299.152130 Da
  • ChemSpider ID13171

More details:

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

2-(Dimethylamino)ethyl hydroxy(diphenyl)acetate [ACD/IUPAC Name]
2-(Dimethylamino)ethyl-hydroxy(diphenyl)acetat [German] [ACD/IUPAC Name]
200-765-2 [EINECS]
968-46-7 [RN]
Benzeneacetic acid, α-hydroxy-α-phenyl-, 2-(dimethylamino)ethyl ester [ACD/Index Name]
Deanol benzilate
Hydroxy(diphényl)acétate de 2-(diméthylamino)éthyle [French] [ACD/IUPAC Name]
2-(dimethylamino)ethyl 2-hydroxy-2,2-diphenylacetate
2-(DIMETHYLAMINO)ETHYL BENZILATE
2-(dimethylamino)ethyl phenylglycolate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

953Y1ZS49K [DBID]
BIM-0010985.P001 [DBID]
CBMicro_010938 [DBID]
CDS1_003514 [DBID]
DivK1c_004554 [DBID]
HK-141 [DBID]
NSC16329 [DBID]
UNII:953Y1ZS49K [DBID]
UNII-953Y1ZS49K [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: 380.8±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 184.1±22.1 °C
    Index of Refraction: 1.569
    Molar Refractivity: 85.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 0.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.11
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 16.97
    ACD/KOC (pH 7.4): 156.77
    Polar Surface Area: 50 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 260.5±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-009  (Modified Grain method)
    MP  (exp database):  187 deg C
    Subcooled liquid VP: 1.8E-007 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):  2949
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3278 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.862E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -8.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6462
   Biowin2 (Non-Linear Model)     :   0.9234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2549  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2131  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3299
   Biowin6 (MITI Non-Linear Model):   0.1179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0262
 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):  2.4E-005 Pa (1.8E-007 mm Hg)
  Log Koa (Koawin est  ): 10.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  0.00417 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.819 
       Mackay model           :  0.909 
       Octanol/air (Koa) model:  0.25 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.7833 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.430 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.864 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1074
      Log Koc:  3.031 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.552E-004  L/mol-sec
  Kb Half-Life at pH 8:      61.829  years  
  Kb Half-Life at pH 7:     618.289  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.771 (BCF = 5.898)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.658E+006  hours   (3.608E+005 days)
    Half-Life from Model Lake : 9.445E+007  hours   (3.936E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.0181          2.86         1000       
   Water     25.5            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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