ChemSpider 2D Image | N-(2-Heptanyl)-2-phenyl-2-(phenylsulfanyl)acetamide | C21H27NOS

N-(2-Heptanyl)-2-phenyl-2-(phenylsulfanyl)acetamide

  • Molecular FormulaC21H27NOS
  • Average mass341.510 Da
  • Monoisotopic mass341.181335 Da
  • ChemSpider ID2522600

More details:






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

Benzeneacetamide, N-(1-methylhexyl)-α-(phenylthio)- [ACD/Index Name]
N-(2-Heptanyl)-2-phenyl-2-(phenylsulfanyl)acetamid [German] [ACD/IUPAC Name]
N-(2-Heptanyl)-2-phenyl-2-(phenylsulfanyl)acetamide [ACD/IUPAC Name]
N-(2-Heptanyl)-2-phényl-2-(phénylsulfanyl)acétamide [French] [ACD/IUPAC Name]
MFCD01243893
N-(1-methylhexyl)-2-phenyl-2-(phenylsulfanyl)acetamide
N-(1-Methyl-hexyl)-2-phenyl-2-phenylsulfanyl-acetamide
N-(heptan-2-yl)-2-phenyl-2-(phenylsulfanyl)acetamide
N-(methylhexyl)-2-phenyl-2-phenylthioacetamide
N-heptan-2-yl-2-phenyl-2-phenylsulfanylacetamide

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

AK-968/11841387 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 506.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 259.9±30.1 °C
    Index of Refraction: 1.576
    Molar Refractivity: 104.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.25
    ACD/LogD (pH 5.5): 5.85
    ACD/BCF (pH 5.5): 16339.89
    ACD/KOC (pH 5.5): 36093.64
    ACD/LogD (pH 7.4): 5.85
    ACD/BCF (pH 7.4): 16339.89
    ACD/KOC (pH 7.4): 36093.64
    Polar Surface Area: 54 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 44.7±5.0 dyne/cm
    Molar Volume: 317.0±5.0 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) =  5.57
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  490.59  (Adapted Stein & Brown method)
        Melting Pt (deg C):  203.08  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.22E-010  (Modified Grain method)
        Subcooled liquid VP: 4.74E-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):  0.1214
           log Kow used: 5.57 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.092379 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.31E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.302E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.57  (KowWin est)
      Log Kaw used:  -9.025  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.595
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1597
       Biowin2 (Non-Linear Model)     :   0.9982
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7326  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8393  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0430
       Biowin6 (MITI Non-Linear Model):   0.0347
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7554
     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):  6.32E-006 Pa (4.74E-008 mm Hg)
      Log Koa (Koawin est  ): 14.595
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.475 
           Octanol/air (Koa) model:  96.6 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.945 
           Mackay model           :  0.974 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  49.5516 E-12 cm3/molecule-sec
          Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.590 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8.138E+005
          Log Koc:  5.911 
    
     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 = 3.591 (BCF = 3898)
           log Kow used: 5.57 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.684E+007  hours   (1.952E+006 days)
        Half-Life from Model Lake :  5.11E+008  hours   (2.129E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              89.10  percent
        Total biodegradation:        0.75  percent
        Total sludge adsorption:    88.35  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       0.0028          5.18         1000       
       Water     5.12            900          1000       
       Soil      57.5            1.8e+003     1000       
       Sediment  37.3            8.1e+003     0          
         Persistence Time: 2.81e+003 hr
    
    
    
    
                        

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