ChemSpider 2D Image | Chloroprocaine | C13H19ClN2O2

Chloroprocaine

  • Molecular FormulaC13H19ClN2O2
  • Average mass270.755 Da
  • Monoisotopic mass270.113495 Da
  • ChemSpider ID8293

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Chloroprocaine [INN] [Wiki]
133-16-4 [RN]
2-(Diethylamino)ethyl 4-amino-2-chlorobenzoate [ACD/IUPAC Name]
2-(Diethylamino)ethyl-4-amino-2-chlorbenzoat [German] [ACD/IUPAC Name]
4-Amino-2-chlorobenzoate de 2-(diéthylamino)éthyle [French] [ACD/IUPAC Name]
4-Amino-2-chlorobenzoic Acid 2-(Diethylamino)ethyl Ester
5YVB0POT2H
Benzoic acid, 4-amino-2-chloro-, 2-(diethylamino)ethyl ester [ACD/Index Name]
chloroprocaïne [French] [INN]
chloroprocainum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

487 [DBID]
2808071 [DBID]
BRN 2808071 [DBID]
C07877 [DBID]
HSDB 3301 [DBID]
PubChem Substance ID 329831176 [DBID]
  • Miscellaneous
    • Toxicity:

      Organic Compound; Organochloride; Amine; Ether; Ester; Drug; Anesthetic, Local; Metabolite; Synthetic Compound Toxin, Toxin-Target Database T3D3003
    • Safety:

      N01BA04 Wikidata Q2964133
    • Chemical Class:

      Procaine in which one of the hydrogens <ital>ortho</ital>- to the carboxylic acid group is substituted by chlorine. It is used as its monohydrochloride salt as a local anaesthetic, particularly for or al surgery. It has the advantage over lidocaine of constricting blood vessels, so reducing bleeding. ChEBI CHEBI:3636
      Procaine in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine. It is used as its monohydrochloride salt as a local anaesthetic, particularly for or; al surgery. It has the advantage over lidocaine of constricting blood vessels, so reducing bleeding. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3636
      Procaine in which one of the hydrogens ortho- to the carboxylic acid group is substituted by chlorine. It is used as its monohydrochloride salt as a local anaesthetic, particularly for oral surgery. I t has the advantage over lidocaine of constricting blood vessels, so reducing bleeding. ChEBI CHEBI:3636
  • Gas Chromatography
    • Retention Index (Kovats):

      2098 (estimated with error: 89) NIST Spectra mainlib_137198, replib_119856, replib_247750, replib_334852
    • Retention Index (Normal Alkane):

      2229 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; End T: 300 C; CAS no: 133164; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb G AW DMCS (80-100 mesh); Data type: Normal alkane RI; Authors: MHA, Directorate of ForensicScience., Forensic Toxicology, 9999., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 133164; 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: 1.2±0.1 g/cm3
Boiling Point: 402.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 197.3±25.9 °C
Index of Refraction: 1.553
Molar Refractivity: 74.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 1.68
ACD/KOC (pH 7.4): 15.93
Polar Surface Area: 56 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 231.3±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) =  2.63
    Log Kow (Exper. database match) =  2.86
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-006  (Modified Grain method)
    Subcooled liquid VP: 5.36E-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):  665.3
       log Kow used: 2.86 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  649.78 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 :   1.05E-011  atm-m3/mole
   Group Method:   4.45E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.833E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (exp database)
  Log Kaw used:  -9.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1714
   Biowin2 (Non-Linear Model)     :   0.0521
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1447  (months      )
   Biowin4 (Primary Survey Model) :   3.1243  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2371
   Biowin6 (MITI Non-Linear Model):   0.0469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0885
 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):  0.00715 Pa (5.36E-005 mm Hg)
  Log Koa (Koawin est  ): 12.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00042 
       Octanol/air (Koa) model:  0.414 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0149 
       Mackay model           :  0.0325 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.7085 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.063 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0237 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  532.7
      Log Koc:  2.727 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.179E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.909  years  
  Kb Half-Life at pH 7:      69.086  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.502 (BCF = 31.78)
       log Kow used: 2.86 (expkow database)

 Volatilization from Water:
    Henry LC:  4.45E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.165E+008  hours   (9.021E+006 days)
    Half-Life from Model Lake : 2.362E+009  hours   (9.841E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       2.36e-005       2.13         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.208           1.3e+004     0          
     Persistence Time: 2.61e+003 hr




                    

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