ChemSpider 2D Image | 2-Oxo-2-(1H-pyrrol-2-yl)ethyl N-{[4-(dimethylamino)-3-nitrophenyl]sulfonyl}glycinate | C16H18N4O7S

2-Oxo-2-(1H-pyrrol-2-yl)ethyl N-{[4-(dimethylamino)-3-nitrophenyl]sulfonyl}glycinate

  • Molecular FormulaC16H18N4O7S
  • Average mass410.402 Da
  • Monoisotopic mass410.089630 Da
  • ChemSpider ID3262377

More details:

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

2-Oxo-2-(1H-pyrrol-2-yl)ethyl N-{[4-(dimethylamino)-3-nitrophenyl]sulfonyl}glycinate [ACD/IUPAC Name]
2-Oxo-2-(1H-pyrrol-2-yl)ethyl-N-{[4-(dimethylamino)-3-nitrophenyl]sulfonyl}glycinat [German] [ACD/IUPAC Name]
Glycine, N-[[4-(dimethylamino)-3-nitrophenyl]sulfonyl]-, 2-oxo-2-(1H-pyrrol-2-yl)ethyl ester [ACD/Index Name]
N-{[4-(Diméthylamino)-3-nitrophényl]sulfonyl}glycinate de 2-oxo-2-(1H-pyrrol-2-yl)éthyle [French] [ACD/IUPAC Name]
2-OXO-2-(1H-PYRROL-2-YL)ETHYL 2-[4-(DIMETHYLAMINO)-3-NITROBENZENESULFONAMIDO]ACETATE

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

Density: 1.5±0.1 g/cm3
Boiling Point: 645.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 343.9±34.3 °C
Index of Refraction: 1.612
Molar Refractivity: 97.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.32
ACD/KOC (pH 5.5): 245.38
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 13.82
ACD/KOC (pH 7.4): 221.33
Polar Surface Area: 163 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 280.6±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-012  (Modified Grain method)
    Subcooled liquid VP: 3.98E-010 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):  697.5
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2058.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.60E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.223E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -14.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2229
   Biowin2 (Non-Linear Model)     :   0.0194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9856  (months      )
   Biowin4 (Primary Survey Model) :   3.0660  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1708
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3526
 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):  5.31E-008 Pa (3.98E-010 mm Hg)
  Log Koa (Koawin est  ): 15.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56.5 
       Octanol/air (Koa) model:  299 
   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 = 116.5000 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.102 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    :  228.2
      Log Koc:  2.358 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.559E+001  L/mol-sec
  Kb Half-Life at pH 8:       7.523  hours  
  Kb Half-Life at pH 7:       3.135  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  9.6E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.236E+013  hours   (5.148E+011 days)
    Half-Life from Model Lake : 1.348E+014  hours   (5.616E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.95e-006       2.2          1000       
   Water     46.2            1.44e+003    1000       
   Soil      53.7            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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