Diphenylmethyl Thioacetamide C15H15NOS structure

C15H15NOS structure
Molecular Formula C15H15NOS
Average mass 257.351 Da
Density 1.2±0.1 g/cm3
Boiling Point 427.7±33.0 °C at 760 mmHg
Flash Point 212.5±25.4 °C
Molar Refractivity 76.4±0.3 cm3
Polarizability 30.3±0.5 10-24cm3
Surface Tension 51.2±3.0 dyne/cm
Molar Volume 217.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-18332]
    • Safety:

      20/21/22 Novochemy
      [NC-18332]
      20/21/36/37/39 Novochemy
      [NC-18332]
      GHS07; GHS09 Novochemy
      [NC-18332]
      H332; H403 Novochemy
      [NC-18332]
      P261; P262 Biosynth Q-200221
      P332+P313; P305+P351+P338 Novochemy
      [NC-18332]
      R22 Novochemy
      [NC-18332]
      Warning Novochemy
      [NC-18332]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 427.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 212.5±25.4 °C
Index of Refraction: 1.620
Molar Refractivity: 76.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 112.84
ACD/KOC (pH 5.5): 1025.12
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 112.84
ACD/KOC (pH 7.4): 1025.12
Polar Surface Area: 68 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 217.4±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) = 2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 431.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): 169.27 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.54E-008 (Modified Grain method)
 Subcooled liquid VP: 1.4E-006 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): 69.54
 log Kow used: 2.92 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 60.171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.78E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.211E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.92 (KowWin est)
 Log Kaw used: -10.497 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.417
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0914
 Biowin2 (Non-Linear Model) : 0.9965
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6203 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6916 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1950
 Biowin6 (MITI Non-Linear Model): 0.1067
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1907
 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): 0.000187 Pa (1.4E-006 mm Hg)
 Log Koa (Koawin est ): 13.417
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0161 
 Octanol/air (Koa) model: 6.41 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.367 
 Mackay model : 0.563 
 Octanol/air (Koa) model: 0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 33.5478 E-12 cm3/molecule-sec
 Half-Life = 0.319 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.826 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.465 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.991E+004
 Log Koc: 4.476 

 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 = 1.546 (BCF = 35.14)
 log Kow used: 2.92 (estimated)

 Volatilization from Water:
 Henry LC: 7.78E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.207E+009 hours (5.03E+007 days)
 Half-Life from Model Lake : 1.317E+010 hours (5.487E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 5.06 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 4.95 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 1.05e-005 7.65 1000 
 Water 13.2 900 1000 
 Soil 86.6 1.8e+003 1000 
 Sediment 0.252 8.1e+003 0 
 Persistence Time: 1.76e+003 hr




 

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