ChemSpider 2D Image | 2-({4-[(Ethylsulfonyl)(propyl)amino]-2,2-dimethyl-3,4-dihydro-2H-chromen-6-yl}oxy)-N-[2-(1-piperidinyl)ethyl]acetamide | C25H41N3O5S

2-({4-[(Ethylsulfonyl)(propyl)amino]-2,2-dimethyl-3,4-dihydro-2H-chromen-6-yl}oxy)-N-[2-(1-piperidinyl)ethyl]acetamide

  • Molecular FormulaC25H41N3O5S
  • Average mass495.675 Da
  • Monoisotopic mass495.276703 Da
  • ChemSpider ID8111177

More details:

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

2-({4-[(Ethylsulfonyl)(propyl)amino]-2,2-dimethyl-3,4-dihydro-2H-chromen-6-yl}oxy)-N-[2-(1-piperidinyl)ethyl]acetamid [German] [ACD/IUPAC Name]
2-({4-[(Ethylsulfonyl)(propyl)amino]-2,2-dimethyl-3,4-dihydro-2H-chromen-6-yl}oxy)-N-[2-(1-piperidinyl)ethyl]acetamide [ACD/IUPAC Name]
2-({4-[(Éthylsulfonyl)(propyl)amino]-2,2-diméthyl-3,4-dihydro-2H-chromén-6-yl}oxy)-N-[2-(1-pipéridinyl)éthyl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[4-[(ethylsulfonyl)propylamino]-3,4-dihydro-2,2-dimethyl-2H-1-benzopyran-6-yl]oxy]-N-[2-(1-piperidinyl)ethyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.568
Molar Refractivity: 134.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.95
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 31.63
ACD/KOC (pH 7.4): 182.45
Polar Surface Area: 97 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 411.0±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-014  (Modified Grain method)
    Subcooled liquid VP: 6.94E-012 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):  0.2226
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.311E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -15.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5963
   Biowin2 (Non-Linear Model)     :   0.3126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4664  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0508  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1688
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9205
 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):  9.25E-010 Pa (6.94E-012 mm Hg)
  Log Koa (Koawin est  ): 19.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24E+003 
       Octanol/air (Koa) model:  7.46E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.5222 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.931E+005
      Log Koc:  5.467 

 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 = 2.487 (BCF = 307.2)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.174E+014  hours   (4.893E+012 days)
    Half-Life from Model Lake : 1.281E+015  hours   (5.338E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       4.65e-006       1.24         1000       
   Water     3.92            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  2.42            3.89e+004    0          
     Persistence Time: 8.23e+003 hr

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