InChI=1/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3

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Search term: BLFLLBZGZJTVJG-UHFFFAOYAZ
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Inherent Properties, Identifiers and References

ChemSpider ID:	13854242
Empirical Formula:	C₉H₁₁NO₂
Molecular Weight:	165.1891
Nominal Mass:	165 Da
Average Mass:	165.1891 Da
Monoisotopic Mass:	165.078979 Da

Systematic Name:

ethyl 4-aminobenzoate

SMILES:

O=C(OCC)c1ccc(N)cc1

InChI:

InChI=1/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3

InChIKey:

BLFLLBZGZJTVJG-UHFFFAOYAZ

Std. InChI:

InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3

Std. InChIKey:

BLFLLBZGZJTVJG-UHFFFAOYSA-N

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Wikipedia Article(s)

Benzocaine is a local anesthetic commonly used as a topical pain reliever. It is the active ingredient in many over-the-counter anesthetic ointments (e.g. products for oral ulcers of Anbesol by Wyeth, Kank+a by Blistex, Orabase B and Orajel by Del Pharmaceuticals, and Ultracare by Ultradent). It is also combined with antipyrine to form A/B Otic Drops, (Brand name Auralgan) to relieve earpain and remove cerumen. Read more... or Edit at Wikipedia...

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Supplemental Information

Links & References

Linnan He and Peter C. Jurs. Assessing the Reliability of a QSAR Model's Predictions, J. Mol. Graphics Modell. 2005, 23(6), 503-523

[DOI: 10.1016/j.jmgm.2005.03.003]

The URL links to the dataset on QSAR world. 322 organic compounds, with fathead minnow acute toxicity as activity of interest, have been given in the paper.

Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493

[DOI: 10.1021/ci000392t]

The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r2 = 0.91 and RMS = 0.62.

User Data

experimental physchem properties

Melting Point: 88-92

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: 88 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 172/13mm

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 172 C at 17 mm Hg

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 112(234F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

miscellaneous

Appearance: white odourless crystals

Visual appearance of the given substance.

Stability: Stable. Combustible. Incompatible with strong oxidizing agents.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: IRP-MUS LD50 216 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: WARNING: Irritates lungs, eyes, skin

See Chemical Safety

Safety: Safety glasses.

See Chemical Safety

Source: synthetic

No description available

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

benzoic acid, 4-amino-, ethyl ester

Ethyl 4-aminobenzoate

1333-08-0 [RN]

202-303-5 [EINECS/ELINCS]

4-Aminobenzoic Acid Ethyl Ester

9/7/1994

94-09-7 [RN]

Benzocaine [Wiki]

Ethyl aminobenzoate

Ethyl p-aminobenzoate

More...

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/Labs Predicted Properties

ACD/LogP:	1.95	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.94	ACD/LogD (pH 7.4):	1.95
ACD/BCF (pH 5.5):	17.7	ACD/BCF (pH 7.4):	17.72
ACD/KOC (pH 5.5):	272.13	ACD/KOC (pH 7.4):	272.41
#H bond acceptors:	3	#H bond donors:	2
#Freely Rotating Bonds:	4	Polar Surface Area:	52.32 Å²
Index of Refraction:	1.554	Molar Refractivity:	46.89 cm³
Molar Volume:	146.1 cm³	Polarizability:	18.59 10^-24cm³
Surface Tension:	44.6 dyne/cm	Density:	1.13 g/cm³
Flash Point:	164.2 °C	Enthalpy of Vaporization:	55.16 kJ/mol
Boiling Point:	310.7 °C at 760 mmHg	Vapour Pressure:	0.000589 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.80
    Log Kow (Exper. database match) =  1.86
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000258  (Modified Grain method)
    MP  (exp database):  92 deg C
    BP  (exp database):  310 deg C
    Subcooled liquid VP: 0.00115 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):  1671
       log Kow used: 1.86 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1310 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1811.7 mg/L
    Wat Sol (Exper. database match) =  1310.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-008  atm-m3/mole
   Group Method:   9.96E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.356E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (exp database)
  Log Kaw used:  -6.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6093
   Biowin2 (Non-Linear Model)     :   0.9446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8394  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7300  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4894
   Biowin6 (MITI Non-Linear Model):   0.4765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2948
 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):  0.153 Pa (0.00115 mm Hg)
  Log Koa (Koawin est  ): 8.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-005 
       Octanol/air (Koa) model:  2.67E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000706 
       Mackay model           :  0.00156 
       Octanol/air (Koa) model:  0.00213 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.4601 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.7
      Log Koc:  1.588 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.399E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.156  years  
  Kb Half-Life at pH 7:      91.557  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.732 (BCF = 5.398)
       log Kow used: 1.86 (expkow database)

 Volatilization from Water:
    Henry LC:  9.96E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.555E+004  hours   (3148 days)
    Half-Life from Model Lake : 8.243E+005  hours   (3.435E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.155           7.04         1000       
   Water     26.3            360          1000       
   Soil      73.5            720          1000       
   Sediment  0.0806          3.24e+003    0          
     Persistence Time: 608 hr

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Date	Severity	Status	Feedback
13/03/2009 00:23:57	Low	Fixed	2 structures for benzocaine Verdict: Fixed