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Search term: MF = 'C_{29}H_{25}NO_{5}S'
ChemSpider 2D Image | 2-[Acetyl(phenylsulfonyl)amino]-5-(diphenylmethyl)phenyl acetate | C29H25NO5S

2-[Acetyl(phenylsulfonyl)amino]-5-(diphenylmethyl)phenyl acetate

  • Molecular FormulaC29H25NO5S
  • Average mass499.578 Da
  • Monoisotopic mass499.145355 Da
  • ChemSpider ID257145

More details:

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

2-[Acetyl(phenylsulfonyl)amino]-5-(diphenylmethyl)phenyl acetate [ACD/IUPAC Name]
2-[Acetyl(phenylsulfonyl)amino]-5-(diphenylmethyl)phenyl-acetat [German] [ACD/IUPAC Name]
Acetamide, N-[2-(acetyloxy)-4-(diphenylmethyl)phenyl]-N-(phenylsulfonyl)- [ACD/Index Name]
Acétate de 2-[acétyl(phénylsulfonyl)amino]-5-(diphénylméthyl)phényle [French] [ACD/IUPAC Name]

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

NSC156748 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 637.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 339.6±34.3 °C
Index of Refraction: 1.626
Molar Refractivity: 138.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1601.56
ACD/KOC (pH 5.5): 6845.58
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1601.56
ACD/KOC (pH 7.4): 6845.58
Polar Surface Area: 89 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 391.6±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-015  (Modified Grain method)
    Subcooled liquid VP: 2.79E-012 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):  0.04656
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00038602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.252E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -10.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1228
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2265  (months      )
   Biowin4 (Primary Survey Model) :   3.3021  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2914
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2958
 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):  3.72E-010 Pa (2.79E-012 mm Hg)
  Log Koa (Koawin est  ): 15.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E+003 
       Octanol/air (Koa) model:  800 
   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 =  22.7278 E-12 cm3/molecule-sec
      Half-Life =     0.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.647 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    :  1.041E+006
      Log Koc:  6.017 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.068E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.514  days   
  Kb Half-Life at pH 7:      75.142  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.078 (BCF = 1195)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.145E+009  hours   (8.939E+007 days)
    Half-Life from Model Lake :  2.34E+010  hours   (9.751E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.123           11.3         1000       
   Water     8.19            1.44e+003    1000       
   Soil      71.2            2.88e+003    1000       
   Sediment  20.5            1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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