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Search term: MF = 'C_{20}H_{21}N_{3}O_{8}S'
ChemSpider 2D Image | 2-(2,3-Dihydro-1H-indol-1-yl)-2-oxoethyl N-[(4-methoxy-3-nitrophenyl)sulfonyl]-beta-alaninate | C20H21N3O8S

2-(2,3-Dihydro-1H-indol-1-yl)-2-oxoethyl N-[(4-methoxy-3-nitrophenyl)sulfonyl]-β-alaninate

  • Molecular FormulaC20H21N3O8S
  • Average mass463.461 Da
  • Monoisotopic mass463.104950 Da
  • ChemSpider ID4030850

More details:

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

2-(2,3-Dihydro-1H-indol-1-yl)-2-oxoethyl N-[(4-methoxy-3-nitrophenyl)sulfonyl]-β-alaninate [ACD/IUPAC Name]
2-(2,3-Dihydro-1H-indol-1-yl)-2-oxoethyl-N-[(4-methoxy-3-nitrophenyl)sulfonyl]-β-alaninat [German] [ACD/IUPAC Name]
N-[(4-Méthoxy-3-nitrophényl)sulfonyl]-β-alaninate de 2-(2,3-dihydro-1H-indol-1-yl)-2-oxoéthyle [French] [ACD/IUPAC Name]
β-Alanine, N-[(4-methoxy-3-nitrophenyl)sulfonyl]-, 2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 735.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 398.4±35.7 °C
Index of Refraction: 1.610
Molar Refractivity: 112.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.51
ACD/KOC (pH 5.5): 465.95
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.35
ACD/KOC (pH 7.4): 464.06
Polar Surface Area: 156 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 324.7±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-014  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  14.61
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.189 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.770E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -15.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7928
   Biowin2 (Non-Linear Model)     :   0.9711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9584  (months      )
   Biowin4 (Primary Survey Model) :   3.5137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0184
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5074
 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):  2.73E-009 Pa (2.05E-011 mm Hg)
  Log Koa (Koawin est  ): 17.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+003 
       Octanol/air (Koa) model:  9.38E+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 =  32.4422 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.956 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    :  2501
      Log Koc:  3.398 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.431E-001  L/mol-sec
  Kb Half-Life at pH 8:      56.064  days   
  Kb Half-Life at pH 7:       1.535  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.683 (BCF = 4.815)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.12E+014  hours   (1.3E+013 days)
    Half-Life from Model Lake : 3.404E+015  hours   (1.418E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       2.62e-006       7.91         1000       
   Water     27.7            1.44e+003    1000       
   Soil      72.2            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.71e+003 hr

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