N,N-DIISOPROPYLBENZAMIDE C13H19NO structure

C13H19NO structure
Molecular Formula C13H19NO
Average mass 205.296 Da
Density 1.0±0.1 g/cm3
Boiling Point 308.9±11.0 °C at 760 mmHg
Flash Point 131.1±10.5 °C
Molar Refractivity 63.1±0.3 cm3
Polarizability 25.0±0.5 10-24cm3
Surface Tension 34.3±3.0 dyne/cm
Molar Volume 211.5±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-34536]
    • Safety:

      20/21/22 Novochemy
      [NC-34536]
      20/21/36/37/39 Novochemy
      [NC-34536]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B22918
      GHS07; GHS09 Novochemy
      [NC-34536]
      H332; H403 Novochemy
      [NC-34536]
      P309+P311; P211; P242 Novochemy
      [NC-34536]
      Warning Novochemy
      [NC-34536]
      Xn Novochemy
      [NC-34536]
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 308.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 131.1±10.5 °C
Index of Refraction: 1.508
Molar Refractivity: 63.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.78
ACD/KOC (pH 5.5): 529.02
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.78
ACD/KOC (pH 7.4): 529.02
Polar Surface Area: 20 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 211.5±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) = 2.55
 Log Kow (Exper. database match) = 2.50
 Exper. Ref: Suryanarayana,MVS et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 305.18 (Adapted Stein & Brown method)
 Melting Pt (deg C): 69.21 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000568 (Modified Grain method)
 Subcooled liquid VP: 0.00148 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): 301.2
 log Kow used: 2.50 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 147.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.32E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.094E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.50 (exp database)
 Log Kaw used: -5.867 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.367
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9880
 Biowin2 (Non-Linear Model) : 0.9899
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7133 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7619 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1694
 Biowin6 (MITI Non-Linear Model): 0.1154
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6407
 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): 0.197 Pa (0.00148 mm Hg)
 Log Koa (Koawin est ): 8.367
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.52E-005 
 Octanol/air (Koa) model: 5.71E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000549 
 Mackay model : 0.00121 
 Octanol/air (Koa) model: 0.00455 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 33.3546 E-12 cm3/molecule-sec
 Half-Life = 0.321 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.848 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000882 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 825.2
 Log Koc: 2.917 

 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 = 1.225 (BCF = 16.79)
 log Kow used: 2.50 (expkow database)

 Volatilization from Water:
 Henry LC: 3.32E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.527E+004 hours (1053 days)
 Half-Life from Model Lake : 2.758E+005 hours (1.149E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 3.10 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.99 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 0.154 7.7 1000 
 Water 19.1 900 1000 
 Soil 80.6 1.8e+003 1000 
 Sediment 0.157 8.1e+003 0 
 Persistence Time: 1.24e+003 hr




 

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