ChemSpider 2D Image | rotoxamine | C16H19ClN2O

rotoxamine

  • Molecular FormulaC16H19ClN2O
  • Average mass290.788 Da
  • Monoisotopic mass290.118591 Da
  • ChemSpider ID148935

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(-)-2-(4-Chlor-a-(2-dimethylaminoethoxy)benzyl)pyridin
(-)-2-(4-Chlor-α-(2-dimethylaminoethoxy)benzyl)pyridin
(-)-2-(p-Chloro-a-(2-(dimethylamino)ethoxy)benzyl)pyridine
(-)-2-(p-Chloro-α-(2-(dimethylamino)ethoxy)benzyl)pyridine
(L)-Carbinoxamine
(S)-2-[(4-Chlorophenyl)-2-pyridinylmethoxy]-N,N-dimethylethanamine
(S)-carbinoxamine
2-[(S)-(4-Chlorophenyl)(2-pyridinyl)methoxy]-N,N-dimethylethanamine [ACD/IUPAC Name]
2-[(S)-(4-Chlorophényl)(2-pyridinyl)méthoxy]-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
2-[(S)-(4-Chlorphenyl)(2-pyridinyl)methoxy]-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
More...

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

1036 [DBID]
VED9E376NC [DBID]
1541461 [DBID]
AO-080/11403565 [DBID]
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      2049 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 5560770; 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: 1.1±0.1 g/cm3
Boiling Point: 381.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 184.3±26.5 °C
Index of Refraction: 1.562
Molar Refractivity: 82.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 3.29
ACD/KOC (pH 7.4): 35.58
Polar Surface Area: 25 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 254.4±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  160 @ 0.1 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.83e+004
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6879.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.660E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -9.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2805
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8723  (months      )
   Biowin4 (Primary Survey Model) :   2.9464  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1080
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0947
 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):  0.00616 Pa (4.62E-005 mm Hg)
  Log Koa (Koawin est  ): 12.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000487 
       Octanol/air (Koa) model:  0.607 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0173 
       Mackay model           :  0.0375 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.3015 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.067 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.335E+004
      Log Koc:  4.125 

 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 = 1.273 (BCF = 18.75)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.781E+008  hours   (1.159E+007 days)
    Half-Life from Model Lake : 3.034E+009  hours   (1.264E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       2.03e-005       2.13         1000       
   Water     14              1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  0.135           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

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