Mandelonitrile C8H7NO structure

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C8H7NO structure
Molecular Formula C8H7NO
Average mass 133.147 Da
Density 1.2±0.1 g/cm3
Boiling Point 282.7±20.0 °C at 760 mmHg
Flash Point 97.2±0.0 °C
Molar Refractivity 37.3±0.3 cm3
Polarizability 14.8±0.5 10-24cm3
Surface Tension 53.2±3.0 dyne/cm
Molar Volume 113.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -10 °C Alfa Aesar
      -10 °C Jean-Claude Bradley Open Melting Point Dataset 19670, 7436
      -10 °C Alfa Aesar L08698
      -10 °C LabNetwork LN00195845
      21.5-22 °C FooDB FDB013191, FDB013525
      -10 °C FooDB FDB013191, FDB013525
    • Experimental Boiling Point:

      168-170 °C Alfa Aesar
      170 °C (Decomposes) Oxford University Chemical Safety Data (No longer updated) More details
      168-170 °C Alfa Aesar L08698
      170 °C LabNetwork LN00195845
    • Experimental LogP:

      0.831 Vitas-M STL164354
    • Experimental Flash Point:

      97 °C Alfa Aesar
      82 °C Oxford University Chemical Safety Data (No longer updated) More details
      97 °C Alfa Aesar
      97 °F (36.1111 °C)
      Alfa Aesar L08698
      97 °C LabNetwork LN00195845
    • Experimental Gravity:

      20 g/mL Merck Millipore 2962
      20 g/l Merck Millipore 2962, 819016
      1.118 g/mL Alfa Aesar L08698
    • Experimental Refraction Index:

      1.5315 Alfa Aesar L08698
  • Miscellaneous
    • Appearance:

      reddish-brown liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but moisture sensitive. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 116 mg kg-1, SCU-MUS LD50 23 mg kg-1, IVN-MUS LD50 5600 mg kg-1, SCU-RBT LD50 6 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20-23-26-36/37/39-45-57 Alfa Aesar L08698
      25-38-41-50/53 Alfa Aesar L08698
      6.1 Alfa Aesar L08698
      Danger Alfa Aesar L08698
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar L08698
      H301-H318-H400-H410-H315 Alfa Aesar L08698
      HARMFUL TO THE ENVIRONMENT / TOXIC Alfa Aesar L08698
      P280-P301+P310-P305+P351+P338-P310-P405-P501a Alfa Aesar L08698
      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1301 (estimated with error: 89) NIST Spectra mainlib_230003, replib_97019

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

Density: 1.2±0.1 g/cm3
Boiling Point: 282.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 97.2±0.0 °C
Index of Refraction: 1.568
Molar Refractivity: 37.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 2.51
ACD/KOC (pH 5.5): 67.28
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 2.51
ACD/KOC (pH 7.4): 67.22
Polar Surface Area: 44 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 113.9±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) = 0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 278.41 (Adapted Stein & Brown method)
 Melting Pt (deg C): 46.45 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000504 (Mean VP of Antoine & Grain methods)
 MP (exp database): -10 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.629e+004
 log Kow used: 0.02 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.5984e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.96E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.908E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.02 (KowWin est)
 Log Kaw used: -4.613 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.633
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.2780
 Biowin2 (Non-Linear Model) : 0.9998
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0045 (weeks )
 Biowin4 (Primary Survey Model) : 3.7248 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5801
 Biowin6 (MITI Non-Linear Model): 0.6863
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7430
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.0712 Pa (0.000534 mm Hg)
 Log Koa (Koawin est ): 4.633
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.21E-005 
 Octanol/air (Koa) model: 1.05E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00152 
 Mackay model : 0.00336 
 Octanol/air (Koa) model: 8.44E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.0560 E-12 cm3/molecule-sec
 Half-Life = 1.766 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 21.194 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00244 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.02 (estimated)

 Volatilization from Water:
 Henry LC: 5.96E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1135 hours (47.28 days)
 Half-Life from Model Lake : 1.248E+004 hours (519.8 days)

 Removal In Wastewater Treatment:
 Total removal: 1.88 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.03 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.05 42.4 1000 
 Water 45 360 1000 
 Soil 51.9 720 1000 
 Sediment 0.0831 3.24e+003 0 
 Persistence Time: 382 hr




 

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