Found 260 results

Search term: MF = 'C_{27}H_{29}NO_{3}S'
ChemSpider 2D Image | N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-(4-ethylbenzyl)-2,2-diphenylacetamide | C27H29NO3S

N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-(4-ethylbenzyl)-2,2-diphenylacetamide

  • Molecular FormulaC27H29NO3S
  • Average mass447.589 Da
  • Monoisotopic mass447.186829 Da
  • ChemSpider ID12003056

More details:

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

Benzeneacetamide, N-[(4-ethylphenyl)methyl]-α-phenyl-N-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-(4-ethylbenzyl)-2,2-diphenylacetamid [German] [ACD/IUPAC Name]
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-N-(4-ethylbenzyl)-2,2-diphenylacetamide [ACD/IUPAC Name]
N-(1,1-Dioxidotetrahydrothiophen-3-yl)-N-(4-ethylbenzyl)-2,2-diphenylacetamide
N-(1,1-Dioxydotétrahydro-3-thiophényl)-N-(4-éthylbenzyl)-2,2-diphénylacétamide [French] [ACD/IUPAC Name]
N-(1,1-dioxidotetrahydro-3-thienyl)-N-(4-ethylbenzyl)-2,2-diphenylacetamide

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

Density: 1.2±0.0 g/cm3
Boiling Point: 679.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 99.7±0.0 kJ/mol
Flash Point: 364.8±0.0 °C
Index of Refraction: 1.632
Molar Refractivity: 128.6±0.0 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1331.25
ACD/KOC (pH 5.5): 5997.13
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1331.25
ACD/KOC (pH 7.4): 5997.13
Polar Surface Area: 63 Å2
Polarizability: 51.0±0.0 10-24cm3
Surface Tension: 56.3±0.0 dyne/cm
Molar Volume: 360.6±0.0 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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-013  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.2389
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059709 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.234E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -12.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1101
   Biowin2 (Non-Linear Model)     :   0.9836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0502  (months      )
   Biowin4 (Primary Survey Model) :   3.2801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4269
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2421
 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):  1.48E-008 Pa (1.11E-010 mm Hg)
  Log Koa (Koawin est  ): 17.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  203 
       Octanol/air (Koa) model:  6.32E+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 =  56.6161 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.267 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    :  6.201E+006
      Log Koc:  6.792 

 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 = 2.735 (BCF = 543.7)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.521E+011  hours   (1.884E+010 days)
    Half-Life from Model Lake : 4.932E+012  hours   (2.055E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.000169        4.53         1000       
   Water     7.77            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  6.99            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

Click to predict properties on the Chemicalize site


Advertisement