ChemSpider 2D Image | Org 25543 | C24H32N2O4

Org 25543

  • Molecular FormulaC24H32N2O4
  • Average mass412.522 Da
  • Monoisotopic mass412.236206 Da
  • ChemSpider ID4470797

More details:

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

4-(Benzyloxy)-N-{[1-(dimethylamino)cyclopentyl]methyl}-3,5-dimethoxybenzamid [German] [ACD/IUPAC Name]
4-(Benzyloxy)-N-{[1-(dimethylamino)cyclopentyl]methyl}-3,5-dimethoxybenzamide [ACD/IUPAC Name]
4-(Benzyloxy)-N-{[1-(diméthylamino)cyclopentyl]méthyl}-3,5-diméthoxybenzamide [French] [ACD/IUPAC Name]
4-benzyloxy-3,5-dimethoxy-N-((1-dimethylaminocyclopentyl)methyl)benzamide
Benzamide, N-[[1-(dimethylamino)cyclopentyl]methyl]-3,5-dimethoxy-4-(phenylmethoxy)- [ACD/Index Name]
Org 25543
363628-88-0 [RN]
4-(benzyloxy)-N-((1-(dimethylamino)cyclopentyl)methyl)-3,5-dimethoxybenzamide
4-Benzyloxy-3,5-Dimethoxy-N-[(1-Dimethylaminocyclopentyl)Methyl]Benzamide
4-Benzyloxy-N-(1-dimethylamino-cyclopentylmethyl)-3,5-dimethoxy-benzamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 519.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.1±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 117.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.43
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 5.13
ACD/KOC (pH 7.4): 46.28
Polar Surface Area: 60 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 355.2±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-012  (Modified Grain method)
    Subcooled liquid VP: 1.33E-009 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):  1.291
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8402 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.905E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -14.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8959
   Biowin2 (Non-Linear Model)     :   0.9883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6140  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3118
   Biowin6 (MITI Non-Linear Model):   0.0573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8363
 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):  1.77E-007 Pa (1.33E-009 mm Hg)
  Log Koa (Koawin est  ): 18.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.9 
       Octanol/air (Koa) model:  5.94E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.0277 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.709 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.418E+004
      Log Koc:  4.645 

 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 = 2.273 (BCF = 187.5)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.625E+013  hours   (6.769E+011 days)
    Half-Life from Model Lake : 1.772E+014  hours   (7.384E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       1.31e-007       1.42         1000       
   Water     4.21            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.24            3.89e+004    0          
     Persistence Time: 7.99e+003 hr

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