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Search term: MF = 'C_{21}H_{22}O_{3}S'
ChemSpider 2D Image | 2,2-Dimethyl-3-phenylpropyl 2-naphthalenesulfonate | C21H22O3S

2,2-Dimethyl-3-phenylpropyl 2-naphthalenesulfonate

  • Molecular FormulaC21H22O3S
  • Average mass354.463 Da
  • Monoisotopic mass354.128967 Da
  • ChemSpider ID9112369

More details:

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

2,2-Dimethyl-3-phenylpropyl 2-naphthalenesulfonate [ACD/IUPAC Name]
2,2-Dimethyl-3-phenylpropyl-2-naphthalinsulfonat [German] [ACD/IUPAC Name]
2-Naphtalènesulfonate de 2,2-diméthyl-3-phénylpropyle [French] [ACD/IUPAC Name]
2-Naphthalenesulfonic acid, 2,2-dimethyl-3-phenylpropyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 518.9±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 267.6±24.3 °C
Index of Refraction: 1.605
Molar Refractivity: 102.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6758.87
ACD/KOC (pH 5.5): 19187.36
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6758.87
ACD/KOC (pH 7.4): 19187.36
Polar Surface Area: 52 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 298.5±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-009  (Modified Grain method)
    Subcooled liquid VP: 7.7E-008 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):  0.0861
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0074406 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.013E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -6.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5776
   Biowin2 (Non-Linear Model)     :   0.2023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1509  (months      )
   Biowin4 (Primary Survey Model) :   3.1192  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1816
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6801
 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):  1.03E-005 Pa (7.7E-008 mm Hg)
  Log Koa (Koawin est  ): 11.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.292 
       Octanol/air (Koa) model:  0.139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  0.918 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7506 E-12 cm3/molecule-sec
      Half-Life =     0.910 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.923 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.066E+006
      Log Koc:  6.028 

 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 = 3.655 (BCF = 4518)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.596E+004  hours   (2332 days)
    Half-Life from Model Lake : 6.106E+005  hours   (2.544E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       0.112           21.8         1000       
   Water     3.91            1.44e+003    1000       
   Soil      51.1            2.88e+003    1000       
   Sediment  44.9            1.3e+004     0          
     Persistence Time: 3.84e+003 hr

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