1,2-Cyclobutadiene C4H4 structure – Flashcards

Flashcard maker : Oscar Hall

C4H4 structure
Molecular Formula C4H4
Average mass 52.075 Da
Density 0.8±0.1 g/cm3
Boiling Point 38.6±7.0 °C at 760 mmHg
Flash Point -49.1±13.0 °C
Molar Refractivity 18.5±0.4 cm3
Polarizability 7.3±0.5 10-24cm3
Surface Tension 6.8±5.0 dyne/cm
Molar Volume 67.6±5.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 0.8±0.1 g/cm3
Boiling Point: 38.6±7.0 °C at 760 mmHg
Vapour Pressure: 464.6±0.0 mmHg at 25°C
Enthalpy of Vaporization: 27.2±0.8 kJ/mol
Flash Point: -49.1±13.0 °C
Index of Refraction: 1.459
Molar Refractivity: 18.5±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.28
ACD/KOC (pH 5.5): 171.54
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.28
ACD/KOC (pH 7.4): 171.54
Polar Surface Area: 0 Å2
Polarizability: 7.3±0.5 10-24cm3
Surface Tension: 6.8±5.0 dyne/cm
Molar Volume: 67.6±5.0 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) = 1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 37.41 (Adapted Stein & Brown method)
 Melting Pt (deg C): -100.34 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 487 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 997.2
 log Kow used: 1.87 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3477.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.03E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.347E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.87 (KowWin est)
 Log Kaw used: 0.313 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.557
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7228
 Biowin2 (Non-Linear Model) : 0.9063
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0841 (weeks )
 Biowin4 (Primary Survey Model) : 3.7726 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5893
 Biowin6 (MITI Non-Linear Model): 0.7885
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5690
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.5653
 BioHC Half-Life (days) : 3.6750

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 6.48E+004 Pa (486 mm Hg)
 Log Koa (Koawin est ): 1.557
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.63E-011 
 Octanol/air (Koa) model: 8.85E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.67E-009 
 Mackay model : 3.7E-009 
 Octanol/air (Koa) model: 7.08E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 57.2615 E-12 cm3/molecule-sec
 Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.242 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.633750 E-17 cm3/molecule-sec
 Half-Life = 1.808 Days (at 7E11 mol/cm3)
 Half-Life = 43.399 Hrs
 Fraction sorbed to airborne particulates (phi): 2.69E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 26.37
 Log Koc: 1.421 

 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 = 0.741 (BCF = 5.503)
 log Kow used: 1.87 (estimated)

 Volatilization from Water:
 Henry LC: 0.0503 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.7448 hours (44.69 min)
 Half-Life from Model Lake : 68.64 hours (2.86 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 95.13 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.50 percent
 Total to Air: 94.61 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.59 4.06 1000 
 Water 89.7 360 1000 
 Soil 3.38 720 1000 
 Sediment 0.278 3.24e+003 0 
 Persistence Time: 68.7 hr


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