ChemSpider 2D Image | Pyroxamine | C18H20ClNO

Pyroxamine

  • Molecular FormulaC18H20ClNO
  • Average mass301.810 Da
  • Monoisotopic mass301.123352 Da
  • ChemSpider ID174781

More details:






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

1040
3-[(4-Chlorophenyl)(phenyl)methoxy]-1-methylpyrrolidine [ACD/IUPAC Name]
3-[(4-Chlorophényl)(phényl)méthoxy]-1-méthylpyrrolidine [French] [ACD/IUPAC Name]
3-[(4-Chlorphenyl)(phenyl)methoxy]-1-methylpyrrolidin [German] [ACD/IUPAC Name]
7009-68-9 [RN]
piroxamina [Spanish] [INN]
pyroxamine [French] [INN]
Pyroxamine [INN]
pyroxaminum [Latin] [INN]
Pyrrolidine, 3-[(4-chlorophenyl)phenylmethoxy]-1-methyl- [ACD/Index Name]
More...

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

BRN 0260129 [DBID]
NSC-64540 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 392.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 191.1±27.9 °C
Index of Refraction: 1.604
Molar Refractivity: 87.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 2.82
ACD/KOC (pH 5.5): 10.39
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 55.12
ACD/KOC (pH 7.4): 203.30
Polar Surface Area: 12 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 254.7±5.0 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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-006  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  41.95
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.789E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -7.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0031
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0841  (months      )
   Biowin4 (Primary Survey Model) :   2.9541  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1267
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9061
 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):  0.00308 Pa (2.31E-005 mm Hg)
  Log Koa (Koawin est  ): 11.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000974 
       Octanol/air (Koa) model:  0.0431 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.034 
       Mackay model           :  0.0723 
       Octanol/air (Koa) model:  0.775 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.4136 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.152 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0531 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.635E+004
      Log Koc:  4.421 

 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 = 2.423 (BCF = 264.9)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.357E+005  hours   (2.649E+004 days)
    Half-Life from Model Lake : 6.935E+006  hours   (2.89E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.00687         2.3          1000       
   Water     8.94            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.1             1.3e+004     0          
     Persistence Time: 2.72e+003 hr




                    

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