ChemSpider 2D Image | amfepentorex | C15H25N

amfepentorex

  • Molecular FormulaC15H25N
  • Average mass219.366 Da
  • Monoisotopic mass219.198700 Da
  • ChemSpider ID64893

More details:






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

15686-27-8 [RN]
1980
amfepentorex [INN]
amfépentorex [French] [INN]
AMFEPENTOREX, (R)-
AMFEPENTOREX, (S)-
anfepentorex [Spanish] [INN]
Benzeneethanamine, N,α-dimethyl-4-pentyl- [ACD/Index Name]
N,a-Dimethyl-4-pentylbenzeneethanamine
n,a-dimethyl-p-pentylphenethylamine
More...

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

BRN 2967693 [DBID]
CB 2201 [DBID]
HBX8T26T7Y [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 308.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 126.0±11.4 °C
Index of Refraction: 1.496
Molar Refractivity: 72.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 2.61
ACD/KOC (pH 5.5): 9.14
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 5.84
ACD/KOC (pH 7.4): 20.44
Polar Surface Area: 12 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 246.8±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000864  (Modified Grain method)
    Subcooled liquid VP: 0.00191 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):  32.07
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.345 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.11E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.776E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -3.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0147
   Biowin2 (Non-Linear Model)     :   0.9820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8875  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1131
   Biowin6 (MITI Non-Linear Model):   0.0683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2562
 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):  0.255 Pa (0.00191 mm Hg)
  Log Koa (Koawin est  ): 8.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-005 
       Octanol/air (Koa) model:  3.97E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000425 
       Mackay model           :  0.000942 
       Octanol/air (Koa) model:  0.00317 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.9664 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.297 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000683 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.161E+004
      Log Koc:  4.500 

 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 = 2.944 (BCF = 879.9)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  8.11E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      108.4  hours   (4.518 days)
    Half-Life from Model Lake :       1307  hours   (54.46 days)

 Removal In Wastewater Treatment:
    Total removal:              67.42  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.68  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.236           2.59         1000       
   Water     20.3            360          1000       
   Soil      66.5            720          1000       
   Sediment  12.9            3.24e+003    0          
     Persistence Time: 521 hr




                    

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