ChemSpider 2D Image | Clorgiline | C13H15Cl2NO

Clorgiline

  • Molecular FormulaC13H15Cl2NO
  • Average mass272.170 Da
  • Monoisotopic mass271.053070 Da
  • ChemSpider ID4227

More details:






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

17780-72-2 [RN]
2-Propyn-1-amine, N-(3-(2,4-dichlorophenoxy)propyl)-N-methyl-
2-Propyn-1-amine, N-[3-(2,4-dichlorophenoxy)propyl]-N-methyl- [ACD/Index Name]
Clorgilina [Spanish] [INN]
Clorgiline [INN] [Wiki]
Clorgilinum [Latin]
Clorgyline [Wiki]
N-(3-(2,4-Dichlorophenoxy)propyl)-N-methyl-2-propyn-1-amine
N-[3-(2,4-Dichlorophenoxy)propyl]-N-methyl-2-propyn-1-amine [ACD/IUPAC Name]
N-[3-(2,4-Dichlorophénoxy)propyl]-N-méthyl-2-propyn-1-amine [French] [ACD/IUPAC Name]
More...

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

BRN 1976758 [DBID]
C11685 [DBID]
D03248 [DBID]
Lopac-M-3778 [DBID]
NCGC00015669-01 [DBID]
NCGC00015669-02 [DBID]
Prestwick0_000344 [DBID]
Prestwick1_000344 [DBID]
SPBio_002328 [DBID]
  • Miscellaneous
    • Chemical Class:

      An aromatic ether that is the 2,4-dichlorophenyl ether of 3-aminopropan-1-ol in which the nitrogen is substituted by a methyl group and a prop-1-yn-3-yl group. A monoamine oxidase inhibitor, it was fo rmerly used as an antidepressant. ChEBI CHEBI:3763
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1883 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 17780722; 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

Density: 1.2±0.1 g/cm3
Boiling Point: 361.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 172.3±26.5 °C
Index of Refraction: 1.547
Molar Refractivity: 72.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 10.82
ACD/KOC (pH 5.5): 72.56
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 238.32
ACD/KOC (pH 7.4): 1598.00
Polar Surface Area: 12 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 227.4±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.94E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000352 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):  110.9
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.918E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -5.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1798
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8716  (months      )
   Biowin4 (Primary Survey Model) :   2.9135  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2479
   Biowin6 (MITI Non-Linear Model):   0.0396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1272
 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):  0.0469 Pa (0.000352 mm Hg)
  Log Koa (Koawin est  ): 9.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39E-005 
       Octanol/air (Koa) model:  0.00104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0023 
       Mackay model           :  0.00509 
       Octanol/air (Koa) model:  0.0765 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.4969 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.205 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0037 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8526
      Log Koc:  3.931 

 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 = 2.197 (BCF = 157.2)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.892E+004  hours   (1205 days)
    Half-Life from Model Lake : 3.156E+005  hours   (1.315E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.0475          2.41         1000       
   Water     12.4            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  2.05            1.3e+004     0          
     Persistence Time: 1.88e+003 hr




                    

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