ChemSpider 2D Image | Caproxamine | C15H25N3O

Caproxamine

  • Molecular FormulaC15H25N3O
  • Average mass263.379 Da
  • Monoisotopic mass263.199768 Da
  • ChemSpider ID7852632
  • Double-bond stereo - Double-bond stereo


More details:






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

1-Hexanone, 1-(3-amino-4-methylphenyl)-, O-(2-aminoethyl)oxime, (1Z)- [ACD/Index Name]
24047-16-3 [RN]
3'-Amino-4'-methylhexanophenone O-(2-Aminoethyl)oxime
3'-Amino-4'-methylhexanophenone o-(2-aminoethyl)oxime.
5-[(1Z)-N-(2-Aminoethoxy)hexanimidoyl]-2-methylanilin [German] [ACD/IUPAC Name]
5-[(1Z)-N-(2-Aminoethoxy)hexanimidoyl]-2-methylaniline [ACD/IUPAC Name]
5-[(1Z)-N-(2-Aminoéthoxy)hexanimidoyl]-2-méthylaniline [French] [ACD/IUPAC Name]
Caproxamine [Wiki]
5-[(1Z)-1-[(2-AMINOETHOXY)IMINO]HEXYL]-2-METHYLANILINE
53078-44-7 [RN]
More...

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

DU 22550 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 413.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 204.0±31.5 °C
Index of Refraction: 1.532
Molar Refractivity: 77.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 1.14
ACD/KOC (pH 7.4): 9.99
Polar Surface Area: 74 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 37.9±7.0 dyne/cm
Molar Volume: 248.6±7.0 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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-006  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  53.65
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.847E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -8.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7053
   Biowin2 (Non-Linear Model)     :   0.7094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7301  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1672
   Biowin6 (MITI Non-Linear Model):   0.0347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1639
 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):  0.00195 Pa (1.46E-005 mm Hg)
  Log Koa (Koawin est  ): 11.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0527 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.951 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.5821 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.037E+004
      Log Koc:  4.606 

 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 = 1.617 (BCF = 41.39)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.786E+007  hours   (1.577E+006 days)
    Half-Life from Model Lake :  4.13E+008  hours   (1.721E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.000204        1.08         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.299           8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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