ChemSpider 2D Image | Igmesine | C23H29N

Igmesine

  • Molecular FormulaC23H29N
  • Average mass319.483 Da
  • Monoisotopic mass319.230011 Da
  • ChemSpider ID4942823
  • Double-bond stereo - Double-bond stereo


More details:






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

(5E)-N-(Cyclopropylmethyl)-N-methyl-3,6-diphenyl-5-hexen-3-amin [German] [ACD/IUPAC Name]
(5E)-N-(Cyclopropylmethyl)-N-methyl-3,6-diphenyl-5-hexen-3-amine [ACD/IUPAC Name]
(5E)-N-(Cyclopropylméthyl)-N-méthyl-3,6-diphényl-5-hexén-3-amine [French] [ACD/IUPAC Name]
(5E)-N-(Cyclopropylmethyl)-N-methyl-3,6-diphenylhex-5-en-3-amine
(E)-N-(Cyclopropylmethyl)-a-ethyl-N-methyl-a-(3-phenyl-2-propenyl)benzenemethanamine
140850-73-3 [RN]
6995
Benzenemethanamine, N-(cyclopropylmethyl)-α-ethyl-N-methyl-α-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
Igmesine [INN]
More...

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

CI 1019 [DBID]
JO 1784 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 445.1±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 196.9±22.5 °C
Index of Refraction: 1.590
Molar Refractivity: 104.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.53
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 31.51
ACD/KOC (pH 5.5): 66.78
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 1241.29
ACD/KOC (pH 7.4): 2630.50
Polar Surface Area: 3 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 311.0±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) =  6.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.7E-007  (Modified Grain method)
    Subcooled liquid VP: 6.83E-006 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):  0.1302
       log Kow used: 6.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.518E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.87  (KowWin est)
  Log Kaw used:  -4.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4624
   Biowin2 (Non-Linear Model)     :   0.1328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0702  (months      )
   Biowin4 (Primary Survey Model) :   2.9551  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0400
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5197
 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):  0.000911 Pa (6.83E-006 mm Hg)
  Log Koa (Koawin est  ): 11.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00329 
       Octanol/air (Koa) model:  0.106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.106 
       Mackay model           :  0.209 
       Octanol/air (Koa) model:  0.895 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.0714 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 150.6714 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.897 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.852 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): 0.157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.125E+006
      Log Koc:  6.495 

 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 = 4.591 (BCF = 3.896e+004)
       log Kow used: 6.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2505  hours   (104.4 days)
    Half-Life from Model Lake : 2.748E+004  hours   (1145 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.0127          1.24         1000       
   Water     1.64            1.44e+003    1000       
   Soil      31              2.88e+003    1000       
   Sediment  67.4            1.3e+004     0          
     Persistence Time: 4.53e+003 hr




                    

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