ChemSpider 2D Image | Dimethocaine | C16H26N2O2

Dimethocaine

  • Molecular FormulaC16H26N2O2
  • Average mass278.390 Da
  • Monoisotopic mass278.199432 Da
  • ChemSpider ID6909

More details:

Featured data source
The Merck Index Online

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

1-Aminobenzoyl-2,2-dimethyl-3-diethylaminopropanol
1-Propanol, 3- (diethylamino)-2,2-dimethyl-, 4-aminobenzoate (ester)
1-Propanol, 3- (diethylamino)-2,2-dimethyl-, p-aminobenzoate (ester)
1-Propanol, 3-(diethylamino)-2,2-dimethyl-, 4-aminobenzoate (ester) [ACD/Index Name]
1-Propanol, 3-(diethylamino)-2,2-dimethyl-, 4-aminobenzoate (ester) (9CI)
1-Propanol, 3-(diethylamino)-2,2-dimethyl-, p-aminobenzoate (ester) (8CI)
3-(Diethylamino)-2,2-dimethyl-1-propanol p-Aminobenzoate
3-(Diethylamino)-2,2-dimethylpropyl 4-aminobenzoate [ACD/IUPAC Name]
3-(Diethylamino)-2,2-dimethylpropyl-4-aminobenzoat [German] [ACD/IUPAC Name]
3-Diethylamino-2,2-dimethylpropyl p-Aminobenzoate
More...

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

BRN 2215967 [DBID]
NSC 68927 [DBID]
NSC68927 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2132 (estimated with error: 89) NIST Spectra mainlib_120653

    • Retention Index (Normal Alkane):

      2108 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 94155; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 403.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 197.8±23.2 °C
Index of Refraction: 1.529
Molar Refractivity: 83.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.41
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.85
Polar Surface Area: 56 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 269.0±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-006  (Modified Grain method)
    Subcooled liquid VP: 4.18E-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):  230.5
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  198.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-011  atm-m3/mole
   Group Method:   1.77E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.484E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -8.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1662
   Biowin2 (Non-Linear Model)     :   0.0619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1223  (months      )
   Biowin4 (Primary Survey Model) :   3.1252  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2849
   Biowin6 (MITI Non-Linear Model):   0.0790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2750
 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):  0.00557 Pa (4.18E-005 mm Hg)
  Log Koa (Koawin est  ): 12.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000538 
       Octanol/air (Koa) model:  0.404 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0191 
       Mackay model           :  0.0413 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.3621 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.977 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1412
      Log Koc:  3.150 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.934E-004  L/mol-sec
  Kb Half-Life at pH 8:      27.682  years  
  Kb Half-Life at pH 7:     276.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.878 (BCF = 75.52)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.519E+007  hours   (2.3E+006 days)
    Half-Life from Model Lake : 6.021E+008  hours   (2.509E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       8.81e-005       1.95         1000       
   Water     9.52            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.562           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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