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Search term: MF = 'C_{23}H_{39}NO_{5}S'
ChemSpider 2D Image | MFCD00087759 | C23H39NO5S

MFCD00087759

  • Molecular FormulaC23H39NO5S
  • Average mass441.625 Da
  • Monoisotopic mass441.254883 Da
  • ChemSpider ID3622303

More details:

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

1-(Hexadecyloxy)-4-(methylsulfonyl)-2-nitrobenzene [ACD/IUPAC Name]
1-(Hexadécyloxy)-4-(méthylsulfonyl)-2-nitrobenzène [French] [ACD/IUPAC Name]
1-(Hexadecyloxy)-4-(methylsulfonyl)-2-nitrobenzol [German] [ACD/IUPAC Name]
16383-14-5 [RN]
4-(HEXADECYLOXY)-3-NITROPHENYL METHYL SULFONE
Benzene, 1-(hexadecyloxy)-4-(methylsulfonyl)-2-nitro- [ACD/Index Name]
MFCD00087759

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

Density: 1.1±0.1 g/cm3
Boiling Point: 575.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 301.5±30.1 °C
Index of Refraction: 1.500
Molar Refractivity: 122.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 8.59
ACD/LogD (pH 5.5): 8.30
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 780730.88
ACD/LogD (pH 7.4): 8.30
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 780730.88
Polar Surface Area: 98 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 414.7±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) =  7.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-011  (Modified Grain method)
    Subcooled liquid VP: 3.82E-009 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):  0.0001416
       log Kow used: 7.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.026E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.83  (KowWin est)
  Log Kaw used:  -6.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4726
   Biowin2 (Non-Linear Model)     :   0.1572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2939  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4484  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1726
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4267
 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):  5.09E-007 Pa (3.82E-009 mm Hg)
  Log Koa (Koawin est  ): 13.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.89 
       Octanol/air (Koa) model:  19.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9367 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.742E+005
      Log Koc:  5.989 

 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 = 2.176 (BCF = 149.9)
       log Kow used: 7.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.032E+004  hours   (2513 days)
    Half-Life from Model Lake : 6.582E+005  hours   (2.742E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0809          8.3          1000       
   Water     1.84            900          1000       
   Soil      31.7            1.8e+003     1000       
   Sediment  66.3            8.1e+003     0          
     Persistence Time: 3.33e+003 hr

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