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ChemSpider 2D Image | N-[2,5-Diethoxy-4-(4-morpholinyl)phenyl]cyclopentanecarboxamide | C20H30N2O4

N-[2,5-Diethoxy-4-(4-morpholinyl)phenyl]cyclopentanecarboxamide

  • Molecular FormulaC20H30N2O4
  • Average mass362.463 Da
  • Monoisotopic mass362.220551 Da
  • ChemSpider ID1561932

More details:

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

Cyclopentanecarboxamide, N-[2,5-diethoxy-4-(4-morpholinyl)phenyl]- [ACD/Index Name]
N-[2,5-Diethoxy-4-(4-morpholinyl)phenyl]cyclopentancarboxamid [German] [ACD/IUPAC Name]
N-[2,5-Diethoxy-4-(4-morpholinyl)phenyl]cyclopentanecarboxamide [ACD/IUPAC Name]
N-[2,5-Diéthoxy-4-(4-morpholinyl)phényl]cyclopentanecarboxamide [French] [ACD/IUPAC Name]

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

MLS000571471 [DBID]
SMR000150934 [DBID]
ZINC02622308 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 572.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 299.8±30.1 °C
Index of Refraction: 1.563
Molar Refractivity: 101.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 13.19
ACD/KOC (pH 5.5): 108.76
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 138.69
ACD/KOC (pH 7.4): 1143.65
Polar Surface Area: 60 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 311.6±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-010  (Modified Grain method)
    Subcooled liquid VP: 1.51E-008 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):  8.736
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.492 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.316E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -12.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4963
   Biowin2 (Non-Linear Model)     :   0.3537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9642  (months      )
   Biowin4 (Primary Survey Model) :   3.3867  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3539
   Biowin6 (MITI Non-Linear Model):   0.0792
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9265
 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):  2.01E-006 Pa (1.51E-008 mm Hg)
  Log Koa (Koawin est  ): 15.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49 
       Octanol/air (Koa) model:  1.88E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 296.1182 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.007 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1004
      Log Koc:  3.002 

 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 = 1.802 (BCF = 63.42)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.962E+011  hours   (8.177E+009 days)
    Half-Life from Model Lake : 2.141E+012  hours   (8.92E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       2.38e-006       0.867        1000       
   Water     9.78            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.449           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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