ChemSpider 2D Image | Hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate | C24H31NO4

Hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate

  • Molecular FormulaC24H31NO4
  • Average mass397.507 Da
  • Monoisotopic mass397.225311 Da
  • ChemSpider ID8286957

More details:

Featured data source
The Merck Index Online

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

2-(4-(Diethylamino)-2-hydroxybenzoyl)benzoic acid hexyl ester
11322449 [Beilstein]
2-[4-(Diéthylamino)-2-hydroxybenzoyl]benzoate d'hexyle [French] [ACD/IUPAC Name]
302776-68-7 [RN]
443-860-6 [EINECS]
6OVR BVR BQ DN2&2 [WLN]
Benzoic acid, 2-[4-(diethylamino)-2-hydroxybenzoyl]-, hexyl ester [ACD/Index Name]
Hexyl 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoate [ACD/IUPAC Name]
Hexyl-2-[4-(diethylamino)-2-hydroxybenzoyl]benzoat [German] [ACD/IUPAC Name]
10111431 [PubChem CID]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ANQ870JD20 [DBID]
UNII:ANQ870JD20 [DBID]
UNII-ANQ870JD20 [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: 524.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 271.2±27.3 °C
    Index of Refraction: 1.565
    Molar Refractivity: 116.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 6.93
    ACD/LogD (pH 5.5): 6.67
    ACD/BCF (pH 5.5): 68592.26
    ACD/KOC (pH 5.5): 100458.23
    ACD/LogD (pH 7.4): 6.43
    ACD/BCF (pH 7.4): 39275.39
    ACD/KOC (pH 7.4): 57521.60
    Polar Surface Area: 67 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 357.4±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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-011  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  0.008191
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.596E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  -8.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7583
   Biowin2 (Non-Linear Model)     :   0.8205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5384  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3751
   Biowin6 (MITI Non-Linear Model):   0.1075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4206
 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):  3.49E-007 Pa (2.62E-009 mm Hg)
  Log Koa (Koawin est  ): 14.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59 
       Octanol/air (Koa) model:  110 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.2403 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.163E+004
      Log Koc:  4.500 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.498 (BCF = 3151)
       log Kow used: 6.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.176E+006  hours   (2.573E+005 days)
    Half-Life from Model Lake : 6.738E+007  hours   (2.807E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.71  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       0.0168          1.14         1000       
   Water     2.56            900          1000       
   Soil      31.7            1.8e+003     1000       
   Sediment  65.7            8.1e+003     0          
     Persistence Time: 2.93e+003 hr

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