Amylmetacresol C12H18O structure – Flashcards

Flashcard maker : Lesly Lloyd

C12H18O structure
Molecular Formula C12H18O
Average mass 178.271 Da
Density 1.0±0.1 g/cm3
Boiling Point 273.2±9.0 °C at 760 mmHg
Flash Point 125.3±7.2 °C
Molar Refractivity 56.4±0.3 cm3
Polarizability 22.4±0.5 10-24cm3
Surface Tension 35.7±3.0 dyne/cm
Molar Volume 186.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      24 °C Jean-Claude Bradley Open Melting Point Dataset 18570, 18571
  • Miscellaneous
    • Safety:

      Irritant SynQuest 2701-1-30

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

Density: 1.0±0.1 g/cm3
Boiling Point: 273.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 125.3±7.2 °C
Index of Refraction: 1.517
Molar Refractivity: 56.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1261.40
ACD/KOC (pH 5.5): 5770.16
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1260.51
ACD/KOC (pH 7.4): 5766.09
Polar Surface Area: 20 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 186.5±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) = 4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 281.12 (Adapted Stein & Brown method)
 Melting Pt (deg C): 67.82 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00193 (Modified Grain method)
 MP (exp database): 24 deg C
 BP (exp database): 138 @ 15 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 26.6
 log Kow used: 4.57 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 54.959 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.12E-006 atm-m3/mole
 Group Method: 3.30E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.702E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.57 (KowWin est)
 Log Kaw used: -4.062 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.632
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9963
 Biowin2 (Non-Linear Model) : 0.9877
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0102 (weeks )
 Biowin4 (Primary Survey Model) : 3.7622 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4051
 Biowin6 (MITI Non-Linear Model): 0.4301
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1824
 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): 0.257 Pa (0.00193 mm Hg)
 Log Koa (Koawin est ): 8.632
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.17E-005 
 Octanol/air (Koa) model: 0.000105 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000421 
 Mackay model : 0.000932 
 Octanol/air (Koa) model: 0.00835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 111.5656 E-12 cm3/molecule-sec
 Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.150 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000676 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8699
 Log Koc: 3.939 

 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 = 2.820 (BCF = 661.1)
 log Kow used: 4.57 (estimated)

 Volatilization from Water:
 Henry LC: 3.3E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 238.3 hours (9.927 days)
 Half-Life from Model Lake : 2711 hours (113 days)

 Removal In Wastewater Treatment:
 Total removal: 59.70 percent
 Total biodegradation: 0.55 percent
 Total sludge adsorption: 59.08 percent
 Total to Air: 0.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.213 2.3 1000 
 Water 21.6 360 1000 
 Soil 68.6 720 1000 
 Sediment 9.63 3.24e+003 0 
 Persistence Time: 506 hr


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