(1E)-1-Buten-3-yne-1,2-diide C4H2 structure

C4H2 structure
Molecular Formula C4H2
Average mass 50.060 Da
Density
Boiling Point
Flash Point
Molar Refractivity
Polarizability
Surface Tension
Molar Volume

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 26.97 (Adapted Stein & Brown method)
 Melting Pt (deg C): -95.51 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.5E+003 (Mean VP of Antoine & Grain methods)
 BP (exp database): 5.1 deg C
 VP (exp database): 1.35E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2528
 log Kow used: 1.40 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1790 mg/L (30 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3601.8 mg/L
 Wat Sol (Exper. database match) = 1790.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.93E-002 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 2.91E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.060E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.40 (KowWin est)
 Log Kaw used: 0.075 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 1.325
 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) : 0.5758
 Biowin6 (MITI Non-Linear Model): 0.7517
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6155
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.4698
 BioHC Half-Life (days) : 2.9502

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.8E+005 Pa (1.35E+003 mm Hg)
 Log Koa (Koawin est ): 1.325
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.67E-011 
 Octanol/air (Koa) model: 5.19E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.02E-010 
 Mackay model : 1.33E-009 
 Octanol/air (Koa) model: 4.15E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 40.1400 E-12 cm3/molecule-sec
 Half-Life = 0.266 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.198 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.178000 E-17 cm3/molecule-sec
 Half-Life = 6.438 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 9.68E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 43.79
 Log Koc: 1.641 

 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 = 0.376 (BCF = 2.379)
 log Kow used: 1.40 (estimated)

 Volatilization from Water:
 Henry LC: 0.0291 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 0.7509 hours (45.06 min)
 Half-Life from Model Lake : 68.7 hours (2.863 days)

 Removal In Wastewater Treatment:
 Total removal: 91.88 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.43 percent
 Total to Air: 91.43 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 9.4 6.14 1000 
 Water 87.3 360 1000 
 Soil 3.09 720 1000 
 Sediment 0.198 3.24e+003 0 
 Persistence Time: 70.8 hr




 

Click to predict properties on the Chemicalize site