ChemSpider 2D Image | clorprenaline | C11H16ClNO

clorprenaline

  • Molecular FormulaC11H16ClNO
  • Average mass213.704 Da
  • Monoisotopic mass213.092041 Da
  • ChemSpider ID2708

More details:

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

1-(2-Chlorophenyl)-2-(isopropylamino)ethanol [ACD/IUPAC Name]
1-(2-Chlorophényl)-2-(isopropylamino)éthanol [French] [ACD/IUPAC Name]
1-(2-chlorophenyl)-2-(propan-2-ylamino)ethanol
1-(2-Chlorophenyl)-2-isopropylaminoethanol
1-(2-Chlorphenyl)-2-(isopropylamino)ethanol [German] [ACD/IUPAC Name]
1-(o-Chlorophenyl)-2-isopropylaminoethanol
223-291-8 [EINECS]
2-Chloro-a-[[(1-methylethyl)amino]methyl]benzenemethanol
3811-25-4 [RN]
Benzenemethanol, 2-chloro-α-[[(1-methylethyl)amino]methyl]-
More...

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

1696 [DBID]
2105716 [DBID]
3W4327W76O [DBID]
UNII:3W4327W76O [DBID]
605S1UUC6A [DBID]
677R4YH385 [DBID]
NSC334693 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of monochlorobenzenes that is chlorobenzene which is substituted by a 1-hydroxy-2-[(propan-2-yl)amino]ethyl group at position 2. ChEBI CHEBI:146226
  • Gas Chromatography

    • Retention Index (Kovats):

      1668 (estimated with error: 89) NIST Spectra mainlib_298621, replib_119274

    • Retention Index (Normal Alkane):

      1604 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 3811254; 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
      1576.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 75 C; End T: 320 C; End time: 2 min; CAS no: 3811254; Active phase: Ultra-2; Phase thickness: 0.11 um; Data type: Normal alkane RI; Authors: Hemmersbach, P.; de la Torre, R., Review. Stimulants, narcotics and .beta.-blockers: 25 years of development in analytical techniques for doping control, J. Chromatogr. B, 687, 1996, 221-238.) NIST Spectra nist ri

    • Retention Index (Linear):

      1560 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 3811254; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W., Condierations in developing a data base for drugs on a DBI capillary column, J. Can. Soc. Forensic Sci., 17(2), 1984, 41-49., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 3811254; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J., Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology., J. Chromatogr., 341, 1985, 81-88.) NIST Spectra nist ri
      1556 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 3811254; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W., Condierations in developing a data base for drugs on a DBI capillary column, J. Can. Soc. Forensic Sci., 17(2), 1984, 41-49.) NIST Spectra nist ri
      1564 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 12 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 3811254; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W., Condierations in developing a data base for drugs on a DBI capillary column, J. Can. Soc. Forensic Sci., 17(2), 1984, 41-49.) NIST Spectra nist ri
      1566 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 3811254; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W., Condierations in developing a data base for drugs on a DBI capillary column, J. Can. Soc. Forensic Sci., 17(2), 1984, 41-49.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 329.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 153.2±23.7 °C
Index of Refraction: 1.537
Molar Refractivity: 59.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): -0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.77
Polar Surface Area: 32 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 191.2±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-005  (Modified Grain method)
    Subcooled liquid VP: 8.82E-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):  1.059e+004
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35445 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.143E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -8.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7759
   Biowin2 (Non-Linear Model)     :   0.5464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7047  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5468  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2996
   Biowin6 (MITI Non-Linear Model):   0.1159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0962
 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):  0.0118 Pa (8.82E-005 mm Hg)
  Log Koa (Koawin est  ): 10.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000255 
       Octanol/air (Koa) model:  0.00467 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00913 
       Mackay model           :  0.02 
       Octanol/air (Koa) model:  0.272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.2029 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  234.4
      Log Koc:  2.370 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.050 (BCF = 1.123)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  8.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.006E+007  hours   (4.191E+005 days)
    Half-Life from Model Lake : 1.097E+008  hours   (4.572E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.000876        2.51         1000       
   Water     26.5            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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