ChemSpider 2D Image | N-(2,4-Dimethyl-3-pentanyl)-4-[(phenylsulfanyl)methyl]benzamide | C21H27NOS

N-(2,4-Dimethyl-3-pentanyl)-4-[(phenylsulfanyl)methyl]benzamide

  • Molecular FormulaC21H27NOS
  • Average mass341.510 Da
  • Monoisotopic mass341.181335 Da
  • ChemSpider ID1713679

More details:

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

Benzamide, N-[2-methyl-1-(1-methylethyl)propyl]-4-[(phenylthio)methyl]- [ACD/Index Name]
N-(2,4-Dimethyl-3-pentanyl)-4-[(phenylsulfanyl)methyl]benzamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethyl-3-pentanyl)-4-[(phenylsulfanyl)methyl]benzamide [ACD/IUPAC Name]
N-(2,4-Diméthyl-3-pentanyl)-4-[(phénylsulfanyl)méthyl]benzamide [French] [ACD/IUPAC Name]
N-(1-isopropyl-2-methylpropyl)-4-[(phenylthio)methyl]benzamide
N-(1-Isopropyl-2-methyl-propyl)-4-phenylsulfanylmethyl-benzamide
N-(2,4-dimethylpentan-3-yl)-4-[(phenylsulfanyl)methyl]benzamide

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

ZINC02994840 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 498.1±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 255.0±26.8 °C
Index of Refraction: 1.575
Molar Refractivity: 104.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5296.55
ACD/KOC (pH 5.5): 16114.87
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5296.55
ACD/KOC (pH 7.4): 16114.87
Polar Surface Area: 54 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 43.8±5.0 dyne/cm
Molar Volume: 317.2±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-009  (Modified Grain method)
    Subcooled liquid VP: 7.12E-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):  0.03276
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044614 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.413E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -8.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9232
   Biowin2 (Non-Linear Model)     :   0.9340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4123  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5653  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3093
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1957
 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):  9.49E-006 Pa (7.12E-008 mm Hg)
  Log Koa (Koawin est  ): 14.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.316 
       Octanol/air (Koa) model:  167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.2478 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.498E+005
      Log Koc:  5.398 

 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 = 4.104 (BCF = 1.27e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.728E+007  hours   (7.202E+005 days)
    Half-Life from Model Lake : 1.886E+008  hours   (7.856E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       0.0039          5.43         1000       
   Water     2.66            900          1000       
   Soil      44.9            1.8e+003     1000       
   Sediment  52.5            8.1e+003     0          
     Persistence Time: 3.56e+003 hr

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