ChemSpider 2D Image | 3-(Dimethylamino)-2,2-dimethylpropyl 5-methyl-1-benzofuran-2-carboxylate | C17H23NO3

3-(Dimethylamino)-2,2-dimethylpropyl 5-methyl-1-benzofuran-2-carboxylate

  • Molecular FormulaC17H23NO3
  • Average mass289.369 Da
  • Monoisotopic mass289.167786 Da
  • ChemSpider ID1296734

More details:






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

2-Benzofurancarboxylic acid, 5-methyl-, 3-(dimethylamino)-2,2-dimethylpropyl ester [ACD/Index Name]
3-(Dimethylamino)-2,2-dimethylpropyl 5-methyl-1-benzofuran-2-carboxylate [ACD/IUPAC Name]
3-(Dimethylamino)-2,2-dimethylpropyl-5-methyl-1-benzofuran-2-carboxylat [German] [ACD/IUPAC Name]
5-Méthyl-1-benzofurane-2-carboxylate de 3-(diméthylamino)-2,2-diméthylpropyle [French] [ACD/IUPAC Name]
5-Methyl-benzofuran-2-carboxylic acid 3-dimethylamino-2,2-dimethyl-propyl ester
[3-(dimethylamino)-2,2-dimethylpropyl] 5-methyl-1-benzofuran-2-carboxylate
114931-15-6 [RN]
3-(dimethylamino)-2,2-dimethylpropyl 5-methylbenzofuran-2-carboxylate
C17H23NO3

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

BAS 00472015 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 386.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 187.8±25.1 °C
Index of Refraction: 1.546
Molar Refractivity: 84.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.94
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 8.21
ACD/KOC (pH 7.4): 48.97
Polar Surface Area: 43 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 266.9±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-006  (Modified Grain method)
    Subcooled liquid VP: 5.05E-005 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):  93.52
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95.794 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 :   5.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.048E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -6.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4494
   Biowin2 (Non-Linear Model)     :   0.4037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1581  (months      )
   Biowin4 (Primary Survey Model) :   3.1492  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3526
   Biowin6 (MITI Non-Linear Model):   0.1093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4209
 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):  0.00673 Pa (5.05E-005 mm Hg)
  Log Koa (Koawin est  ): 10.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000446 
       Octanol/air (Koa) model:  0.00561 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0158 
       Mackay model           :  0.0344 
       Octanol/air (Koa) model:  0.31 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.5582 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.363E+004
      Log Koc:  4.135 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.249E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.759  years  
  Kb Half-Life at pH 7:      17.587  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.174 (BCF = 149.4)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.732E+005  hours   (7217 days)
    Half-Life from Model Lake :  1.89E+006  hours   (7.874E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.02            2.58         1000       
   Water     10.3            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  1.58            1.3e+004     0          
     Persistence Time: 2.38e+003 hr




                    

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