InChI=1/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3

Inherent Properties, Identifiers and References

ChemSpider ID:	5218
Empirical Formula:	C₁₅H₂₄N₂O₂
Molecular Weight:	264.3633
Nominal Mass:	264 Da
Average Mass:	264.3633 Da
Monoisotopic Mass:	264.183778 Da

Systematic Name:

2-(dimethylamino)ethyl 4-(butylamino)benzoate

SMILES:

O=C(OCCN(C)C)c1ccc(NCCCC)cc1 Copy

InChI:

InChI=1/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3 Copy

InChIKey:

GKCBAIGFKIBETG-UHFFFAOYAR

Std. InChI:

InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3 Copy

Std. InChIKey:

GKCBAIGFKIBETG-UHFFFAOYSA-N

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Identifiers

Names and Synonyms
Database ID(s)

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2-(Dimethylamino)ethyl 4-(butylamino)benzoate

2-(Dimethylamino)ethyl-4-(butylamino)benzolcarboxylat

4-(butylamino)benzoate de 2-(diméthylamino)éthyle

94-24-6 [RN]

benzoic acid, 4-(butylamino)-, 2-(dimethylamino)ethyl ester

Tetracaine (USP)

2-(Dimethylamino)ethyl p-(butylamino)benzoate

202-316-6 [EINECS/ELINCS]

2-Dimethylaminoethylester kyseliny p-butylaminobenzoove [Czech]

4-(Butylamino)benzoic acid 2-(dimethylamino)ethyl ester

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BRN 2216051

C07526

D00551

DivK1c_000607

KBio1_000607

KBio2_001512

KBio2_004080

KBio2_006648

KBio3_001444

KBioGR_000781

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Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	3.65	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.96	ACD/LogD (pH 7.4):	2.61
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	32.17
ACD/KOC (pH 5.5):	4.74	ACD/KOC (pH 7.4):	211.91
#H bond acceptors:	4	#H bond donors:	1
#Freely Rotating Bonds:	9	Polar Surface Area:	32.78 Å²
Index of Refraction:	1.537	Molar Refractivity:	79.15 cm³
Molar Volume:	253 cm³	Polarizability:	31.37 10^-24cm³
Surface Tension:	39.7 dyne/cm	Density:	1.044 g/cm³
Flash Point:	189.3 °C	Enthalpy of Vaporization:	63.87 kJ/mol
Boiling Point:	389.4 °C at 760 mmHg	Vapour Pressure:	2.87E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.02
    Log Kow (Exper. database match) =  3.51
       Exper. Ref:  Avdeef,A (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000131 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):  201.4
       log Kow used: 3.51 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  432.51 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 :   4.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.230E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (exp database)
  Log Kaw used:  -8.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4653
   Biowin2 (Non-Linear Model)     :   0.7404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6637  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3080
   Biowin6 (MITI Non-Linear Model):   0.1151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1530
 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):  0.0175 Pa (0.000131 mm Hg)
  Log Koa (Koawin est  ): 12.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000172 
       Octanol/air (Koa) model:  0.468 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00617 
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.2548 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  786
      Log Koc:  2.895 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.249E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.169  years  
  Kb Half-Life at pH 7:      51.688  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.003 (BCF = 100.6)
       log Kow used: 3.51 (expkow database)

 Volatilization from Water:
    Henry LC:  4.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.294E+007  hours   (9.558E+005 days)
    Half-Life from Model Lake : 2.502E+008  hours   (1.043E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.000309        2.37         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.861           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

Medical Subject Headings Classification

SimBioSys LASSO

RSC Databases