ChemSpider 2D Image | Eclanamine | C16H22Cl2N2O

Eclanamine

  • Molecular FormulaC16H22Cl2N2O
  • Average mass329.265 Da
  • Monoisotopic mass328.110931 Da
  • ChemSpider ID115358
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

71027-13-9 [RN]
71027-14-0 [RN]
Eclanamina [Spanish]
Eclanamine [INN] [Wiki]
Eclanaminum [Latin]
N-(3,4-Dichlorophenyl)-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]propanamide [ACD/IUPAC Name]
N-(3,4-Dichlorophényl)-N-[(1R,2R)-2-(diméthylamino)cyclopentyl]propanamide [French] [ACD/IUPAC Name]
N-(3,4-Dichlorphenyl)-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]propanamid [German] [ACD/IUPAC Name]
Propanamide, N-(3,4-dichlorophenyl)-N-[(1R,2R)-2-(dimethylamino)cyclopentyl]- [ACD/Index Name]
trans-N-(3,4-Dichlorophenyl)-N-(2-(dimethylamino)cyclopentyl)propanamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 443.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 222.1±28.7 °C
Index of Refraction: 1.573
Molar Refractivity: 88.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.93
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 13.14
ACD/KOC (pH 7.4): 86.69
Polar Surface Area: 24 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 47.0±5.0 dyne/cm
Molar Volume: 268.5±5.0 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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-007  (Modified Grain method)
    Subcooled liquid VP: 5.41E-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):  6.711
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  198.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.782E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -8.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2308
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7493  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9594  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0539
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3913
 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):  0.000721 Pa (5.41E-006 mm Hg)
  Log Koa (Koawin est  ): 12.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00416 
       Octanol/air (Koa) model:  0.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.131 
       Mackay model           :  0.25 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.1946 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.281 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.19 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  271.8
      Log Koc:  2.434 

 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 = 2.086 (BCF = 121.8)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.697E+007  hours   (7.071E+005 days)
    Half-Life from Model Lake : 1.851E+008  hours   (7.714E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.00013         2.56         1000       
   Water     4.57            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.696           3.89e+004    0          
     Persistence Time: 7.71e+003 hr




                    

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