Nitenin (terpene) C21H24O4 structure

Flashcard maker : Lily Taylor

C21H24O4 structure
Molecular Formula C21H24O4
Average mass 340.413 Da
Density 1.2±0.1 g/cm3
Boiling Point 493.7±45.0 °C at 760 mmHg
Flash Point 252.4±28.7 °C
Molar Refractivity 98.8±0.3 cm3
Polarizability 39.2±0.5 10-24cm3
Surface Tension 55.6±3.0 dyne/cm
Molar Volume 282.2±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.2±0.1 g/cm3
Boiling Point: 493.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.4±28.7 °C
Index of Refraction: 1.617
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3880.08
ACD/KOC (pH 5.5): 12896.91
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3880.08
ACD/KOC (pH 7.4): 12896.91
Polar Surface Area: 53 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 282.2±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) = 5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 456.17 (Adapted Stein & Brown method)
 Melting Pt (deg C): 173.92 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.89E-009 (Modified Grain method)
 Subcooled liquid VP: 3.45E-007 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): 0.06761
 log Kow used: 5.88 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.046914 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.90E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.552E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.88 (KowWin est)
 Log Kaw used: -3.698 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.578
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8690
 Biowin2 (Non-Linear Model) : 0.9680
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4374 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4485 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1742
 Biowin6 (MITI Non-Linear Model): 0.0516
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0374
 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): 4.6E-005 Pa (3.45E-007 mm Hg)
 Log Koa (Koawin est ): 9.578
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0652 
 Octanol/air (Koa) model: 0.000929 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.702 
 Mackay model : 0.839 
 Octanol/air (Koa) model: 0.0692 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 326.6380 E-12 cm3/molecule-sec
 Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 23.577 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec
 Half-Life = 0.023 Days (at 7E11 mol/cm3)
 Half-Life = 32.747 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.771 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.358E+005
 Log Koc: 5.803 

 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 = 3.826 (BCF = 6699)
 log Kow used: 5.88 (estimated)

 Volatilization from Water:
 Henry LC: 4.9E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 222.3 hours (9.264 days)
 Half-Life from Model Lake : 2580 hours (107.5 days)

 Removal In Wastewater Treatment:
 Total removal: 91.57 percent
 Total biodegradation: 0.76 percent
 Total sludge adsorption: 90.80 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.00668 0.322 1000 
 Water 4.66 900 1000 
 Soil 37.9 1.8e+003 1000 
 Sediment 57.5 8.1e+003 0 
 Persistence Time: 2.31e+003 hr




 

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