ChemSpider 2D Image | 1-(2,5-Dimethyl-1-propyl-1H-pyrrol-3-yl)-2-[4-(4-morpholinylsulfonyl)-2-nitrophenoxy]ethanone | C21H27N3O7S

1-(2,5-Dimethyl-1-propyl-1H-pyrrol-3-yl)-2-[4-(4-morpholinylsulfonyl)-2-nitrophenoxy]ethanone

  • Molecular FormulaC21H27N3O7S
  • Average mass465.520 Da
  • Monoisotopic mass465.156982 Da
  • ChemSpider ID4003183

More details:






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

1-(2,5-Dimethyl-1-propyl-1H-pyrrol-3-yl)-2-[4-(4-morpholinylsulfonyl)-2-nitrophenoxy]ethanon [German] [ACD/IUPAC Name]
1-(2,5-Dimethyl-1-propyl-1H-pyrrol-3-yl)-2-[4-(4-morpholinylsulfonyl)-2-nitrophenoxy]ethanone [ACD/IUPAC Name]
1-(2,5-Diméthyl-1-propyl-1H-pyrrol-3-yl)-2-[4-(4-morpholinylsulfonyl)-2-nitrophénoxy]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(2,5-dimethyl-1-propyl-1H-pyrrol-3-yl)-2-[4-(4-morpholinylsulfonyl)-2-nitrophenoxy]- [ACD/Index Name]
1-(2,5-dimethyl-1-propyl-1H-pyrrol-3-yl)-2-[4-(morpholine-4-sulfonyl)-2-nitrophenoxy]ethan-1-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 679.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.7±3.0 kJ/mol
Flash Point: 364.4±34.3 °C
Index of Refraction: 1.612
Molar Refractivity: 118.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 224.70
ACD/KOC (pH 5.5): 1678.35
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 224.70
ACD/KOC (pH 7.4): 1678.35
Polar Surface Area: 132 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 53.1±7.0 dyne/cm
Molar Volume: 339.7±7.0 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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-013  (Modified Grain method)
    Subcooled liquid VP: 8.12E-011 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):  1.583
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.178 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.822E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -14.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1216
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7619  (months      )
   Biowin4 (Primary Survey Model) :   2.9758  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2026
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4560
 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):  1.08E-008 Pa (8.12E-011 mm Hg)
  Log Koa (Koawin est  ): 16.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  277 
       Octanol/air (Koa) model:  2.06E+004 
   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 = 230.7827 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5623
      Log Koc:  3.750 

 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 = 0.701 (BCF = 5.022)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.33E+012  hours   (2.221E+011 days)
    Half-Life from Model Lake : 5.815E+013  hours   (2.423E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       2.37e-005       1.11         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.227           1.3e+004     0          
     Persistence Time: 2.64e+003 hr




                    

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