ChemSpider 2D Image | Cinfenine | C25H27NO

Cinfenine

  • Molecular FormulaC25H27NO
  • Average mass357.488 Da
  • Monoisotopic mass357.209259 Da
  • ChemSpider ID4947762
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-N-(2-(Diphenylmethoxy)ethyl)-N-methyl-3-phenyl-2-propen-1-amine
(2E)-N-[2-(Diphenylmethoxy)ethyl]-N-methyl-3-phenyl-2-propen-1-amin [German] [ACD/IUPAC Name]
(2E)-N-[2-(Diphenylmethoxy)ethyl]-N-methyl-3-phenyl-2-propen-1-amine [ACD/IUPAC Name]
(2E)-N-[2-(Diphénylméthoxy)éthyl]-N-méthyl-3-phényl-2-propén-1-amine [French] [ACD/IUPAC Name]
(E)-N-(2-(Diphenylmethoxy)ethyl)-N-methylcinnamylamine
(E)-N-(2-(Diphenylmethoxy)-ethyl)-N-methylcinnamylamine.
2-Propen-1-amine, N-[2-(diphenylmethoxy)ethyl]-N-methyl-3-phenyl-, (2E)- [ACD/Index Name]
3229
54141-87-6 [RN]
Cinfenine [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 489.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 141.8±27.7 °C
Index of Refraction: 1.604
Molar Refractivity: 115.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.28
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 50.02
ACD/KOC (pH 5.5): 112.71
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 2531.77
ACD/KOC (pH 7.4): 5704.78
Polar Surface Area: 12 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 334.6±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-008  (Modified Grain method)
    Subcooled liquid VP: 3.5E-007 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):  0.9733
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.026E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -8.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4090
   Biowin2 (Non-Linear Model)     :   0.0893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2117  (months      )
   Biowin4 (Primary Survey Model) :   3.0489  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1602
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3885
 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):  4.67E-005 Pa (3.5E-007 mm Hg)
  Log Koa (Koawin est  ): 13.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0643 
       Octanol/air (Koa) model:  10.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.699 
       Mackay model           :  0.837 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.6796 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 200.2795 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.666 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.641 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.768 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.181E+006
      Log Koc:  6.072 

 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 = 3.598 (BCF = 3959)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.101E+006  hours   (2.126E+005 days)
    Half-Life from Model Lake : 5.565E+007  hours   (2.319E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       0.00226         1            1000       
   Water     3.91            1.44e+003    1000       
   Soil      57.2            2.88e+003    1000       
   Sediment  38.9            1.3e+004     0          
     Persistence Time: 4.17e+003 hr




                    

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