ChemSpider 2D Image | Alimadol | C19H23NO

Alimadol

  • Molecular FormulaC19H23NO
  • Average mass281.392 Da
  • Monoisotopic mass281.177979 Da
  • ChemSpider ID154055

More details:






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

4411
52742-40-2 [RN]
8ET970D66K
Alimadol [INN]
Alimadol [INN]
Benzenepropanamine, γ-methoxy-γ-phenyl-N-2-propen-1-yl- [ACD/Index Name]
N-(3-Methoxy-3,3-diphenylpropyl)-2-propen-1-amin [German] [ACD/IUPAC Name]
N-(3-Methoxy-3,3-diphenylpropyl)-2-propen-1-amine [ACD/IUPAC Name]
N-(3-Méthoxy-3,3-diphénylpropyl)-2-propén-1-amine [French] [ACD/IUPAC Name]
N-Allyl-N-(3-methoxy-3,3-diphenylpropyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A 4020 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 404.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 174.3±18.2 °C
Index of Refraction: 1.543
Molar Refractivity: 88.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 5.32
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 10.91
ACD/KOC (pH 7.4): 49.20
Polar Surface Area: 21 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 279.0±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-006  (Modified Grain method)
    Subcooled liquid VP: 3.7E-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: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.504E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -6.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4923
   Biowin2 (Non-Linear Model)     :   0.1928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4250  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3316  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2268
   Biowin6 (MITI Non-Linear Model):   0.0476
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3182
 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):  0.00493 Pa (3.7E-005 mm Hg)
  Log Koa (Koawin est  ): 11.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000608 
       Octanol/air (Koa) model:  0.0316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0215 
       Mackay model           :  0.0464 
       Octanol/air (Koa) model:  0.717 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.1122 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.051 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.02E+004
      Log Koc:  4.604 

 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 = 2.530 (BCF = 338.6)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.341E+005  hours   (1.392E+004 days)
    Half-Life from Model Lake : 3.644E+006  hours   (1.519E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.0169          1.93         1000       
   Water     11.9            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  4.37            8.1e+003     0          
     Persistence Time: 1.67e+003 hr




                    

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