N-Benzylbenzamide C14H13NO structure – Flashcards

Flashcard maker : Christine Brunetti

Molecular Formula C14H13NO
Average mass 211.259 Da
Density 1.1±0.1 g/cm3
Boiling Point 428.0±24.0 °C at 760 mmHg
Flash Point 256.6±7.8 °C
Molar Refractivity 64.4±0.3 cm3
Polarizability 25.5±0.5 10-24cm3
Surface Tension 44.7±3.0 dyne/cm
Molar Volume 190.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      104-108 °C SynQuest
      104-108 °C Alfa Aesar
      105 °C MolMall
      105 °C Jean-Claude Bradley Open Melting Point Dataset 12782
      106 °C Jean-Claude Bradley Open Melting Point Dataset 7921
      104-108 °C Alfa Aesar A12204
      104-108 °C SynQuest 62139, 4648-1-Y6
      105 °C MolMall 19697
    • Experimental LogP:

      2.947 Vitas-M STK067759
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A12204
      GHS07; GHS09 Novochemy
      H332; H403 Novochemy
      Irritant SynQuest 4648-1-Y6, 62139
      P301+P310; P337+P313 Novochemy
      R36/37/38 SynQuest 4648-1-Y6, 62139
      S22,S24/25,S26,S36/37/39,S45 SynQuest 4648-1-Y6, 62139
      Warning Novochemy
      Xn Novochemy
  • Gas Chromatography
    • Retention Index (Kovats):

      1966 (estimated with error: 83) NIST Spectra mainlib_234892, replib_80485, replib_156394, replib_266083

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

Density: 1.1±0.1 g/cm3
Boiling Point: 428.0±24.0 °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: 256.6±7.8 °C
Index of Refraction: 1.591
Molar Refractivity: 64.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.19
ACD/KOC (pH 5.5): 630.22
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.19
ACD/KOC (pH 7.4): 630.22
Polar Surface Area: 29 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 190.5±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) = 2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 390.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): 145.82 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.6E-007 (Modified Grain method)
 Subcooled liquid VP: 1.45E-005 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): 124.8
 log Kow used: 2.91 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 87.008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.92E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.916E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.91 (KowWin est)
 Log Kaw used: -7.795 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.705
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1133
 Biowin2 (Non-Linear Model) : 0.9982
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7221 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7581 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2367
 Biowin6 (MITI Non-Linear Model): 0.1665
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2571
 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): 0.00193 Pa (1.45E-005 mm Hg)
 Log Koa (Koawin est ): 10.705
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00155 
 Octanol/air (Koa) model: 0.0124 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0531 
 Mackay model : 0.11 
 Octanol/air (Koa) model: 0.499 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.9519 E-12 cm3/molecule-sec
 Half-Life = 0.671 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.046 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0818 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3011
 Log Koc: 3.479 

 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 = 1.542 (BCF = 34.84)
 log Kow used: 2.91 (estimated)

 Volatilization from Water:
 Henry LC: 3.92E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.171E+006 hours (9.046E+004 days)
 Half-Life from Model Lake : 2.368E+007 hours (9.868E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 4.99 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 4.88 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 0.00322 16.1 1000 
 Water 13.3 900 1000 
 Soil 86.5 1.8e+003 1000 
 Sediment 0.248 8.1e+003 0 
 Persistence Time: 1.76e+003 hr


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