Found 1 result

Search term: KAVGACBICVLPER-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2-(Allylsulfanyl)-N-(2,6-dimethylphenyl)benzamide | C18H19NOS

2-(Allylsulfanyl)-N-(2,6-dimethylphenyl)benzamide

  • Molecular FormulaC18H19NOS
  • Average mass297.415 Da
  • Monoisotopic mass297.118744 Da
  • ChemSpider ID4973782

More details:

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

2-(Allylsulfanyl)-N-(2,6-dimethylphenyl)benzamid [German] [ACD/IUPAC Name]
2-(Allylsulfanyl)-N-(2,6-dimethylphenyl)benzamide [ACD/IUPAC Name]
2-(Allylsulfanyl)-N-(2,6-diméthylphényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, N-(2,6-dimethylphenyl)-2-(2-propen-1-ylthio)- [ACD/Index Name]
2-(allylthio)-N-(2,6-dimethylphenyl)benzamide

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

ZINC06743245 [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: 358.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 170.8±27.9 °C
Index of Refraction: 1.612
Molar Refractivity: 90.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 840.59
ACD/KOC (pH 5.5): 4315.36
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 840.59
ACD/KOC (pH 7.4): 4315.35
Polar Surface Area: 54 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 261.1±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-009  (Modified Grain method)
    Subcooled liquid VP: 1.66E-007 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):  3.873
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050706 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.526E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -8.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9254
   Biowin2 (Non-Linear Model)     :   0.9328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3380  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4870  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1624
   Biowin6 (MITI Non-Linear Model):   0.0390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3379
 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):  2.21E-005 Pa (1.66E-007 mm Hg)
  Log Koa (Koawin est  ): 12.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  1.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.83 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.9752 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.006 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.873 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.079E+004
      Log Koc:  4.033 

 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 = 2.470 (BCF = 295.3)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.771E+007  hours   (7.381E+005 days)
    Half-Life from Model Lake : 1.932E+008  hours   (8.052E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.00317         3.41         1000       
   Water     10.9            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.41            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

Click to predict properties on the Chemicalize site


Advertisement