ChemSpider 2D Image | 2,5-Diethoxy-N-[3-(4-morpholinyl)propyl]benzenesulfonamide | C17H28N2O5S

2,5-Diethoxy-N-[3-(4-morpholinyl)propyl]benzenesulfonamide

  • Molecular FormulaC17H28N2O5S
  • Average mass372.480 Da
  • Monoisotopic mass372.171906 Da
  • ChemSpider ID1694389

More details:

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

2,5-Diethoxy-N-(3-morpholin-4-yl-propyl)-benzenesulfonamide
2,5-Diethoxy-N-[3-(4-morpholinyl)propyl]benzenesulfonamide [ACD/IUPAC Name]
2,5-Diéthoxy-N-[3-(4-morpholinyl)propyl]benzènesulfonamide [French] [ACD/IUPAC Name]
2,5-Diethoxy-N-[3-(4-morpholinyl)propyl]benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 2,5-diethoxy-N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
WMEKQFKMRCGLAJ-UHFFFAOYSA-N

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

BAS 00804484 [DBID]
BIM-0033674.P001 [DBID]
CBMicro_033652 [DBID]
MLS000108568 [DBID]
SMR000104522 [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: 533.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 276.1±32.9 °C
Index of Refraction: 1.522
Molar Refractivity: 97.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.70
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 16.58
ACD/KOC (pH 7.4): 231.15
Polar Surface Area: 85 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 318.6±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-009  (Modified Grain method)
    Subcooled liquid VP: 9.3E-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):  1386
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1294.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.349E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -11.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2814
   Biowin2 (Non-Linear Model)     :   0.0312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9963  (months      )
   Biowin4 (Primary Survey Model) :   3.1668  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2626
   Biowin6 (MITI Non-Linear Model):   0.0458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9355
 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):  1.24E-005 Pa (9.3E-008 mm Hg)
  Log Koa (Koawin est  ): 13.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.242 
       Octanol/air (Koa) model:  10.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.9238 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.713 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1232
      Log Koc:  3.091 

 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 = 0.672 (BCF = 4.698)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.304E+010  hours   (1.377E+009 days)
    Half-Life from Model Lake : 3.604E+011  hours   (1.502E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       3.79e-006       1.43         1000       
   Water     28.2            1.44e+003    1000       
   Soil      71.7            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

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