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Search term: 1008673-55-9 (Found by approved synonym)
ChemSpider 2D Image | N-[4-(4-Morpholinylsulfonyl)-2-nitrophenyl]methionine | C15H21N3O7S2

N-[4-(4-Morpholinylsulfonyl)-2-nitrophenyl]methionine

  • Molecular FormulaC15H21N3O7S2
  • Average mass419.473 Da
  • Monoisotopic mass419.082092 Da
  • ChemSpider ID4341687

More details:

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

1008673-55-9 [RN]
4-(Methylthio)-2-((4-(morpholinosulfonyl)-2-nitrophenyl)amino)butanoic acid
4-Methylsulfanyl-2-[4-(morpholine-4-sulfonyl)-2-nitro-phenylamino]-butyric acid
Methionine, N-[4-(4-morpholinylsulfonyl)-2-nitrophenyl]- [ACD/Index Name]
N-[4-(4-Morpholinylsulfonyl)-2-nitrophenyl]methionin [German] [ACD/IUPAC Name]
N-[4-(4-Morpholinylsulfonyl)-2-nitrophenyl]methionine [ACD/IUPAC Name]
N-[4-(4-Morpholinylsulfonyl)-2-nitrophényl]méthionine [French] [ACD/IUPAC Name]
1212146-22-9 [RN]
4-(methylsulfanyl)-2-{[4-(morpholine-4-sulfonyl)-2-nitrophenyl]amino}butanoic acid
MFCD03952576 [MDL number]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 690.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.3±3.0 kJ/mol
Flash Point: 371.6±34.3 °C
Index of Refraction: 1.628
Molar Refractivity: 100.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.46
ACD/LogD (pH 7.4): -1.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 175 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 70.4±3.0 dyne/cm
Molar Volume: 282.1±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-013  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  913.5
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2643.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.831E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -15.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2656
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3236  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5463
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6861
 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):  2.51E-008 Pa (1.88E-010 mm Hg)
  Log Koa (Koawin est  ): 16.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  120 
       Octanol/air (Koa) model:  2E+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 = 106.2572 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.208 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    :  51.95
      Log Koc:  1.716 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.594E+014  hours   (1.914E+013 days)
    Half-Life from Model Lake : 5.012E+015  hours   (2.088E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.75e-007       2.42         1000       
   Water     41.3            900          1000       
   Soil      58.6            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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