phenformin C10H15N5 structure

C10H15N5 structure
Molecular Formula C10H15N5
Average mass 205.260 Da
Density 1.2±0.1 g/cm3
Boiling Point 332.2±35.0 °C at 760 mmHg
Flash Point 154.7±25.9 °C
Molar Refractivity 57.9±0.5 cm3
Polarizability 23.0±0.5 10-24cm3
Surface Tension 53.9±7.0 dyne/cm
Molar Volume 164.8±7.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1650 (estimated with error: 83) NIST Spectra mainlib_256456
    • Retention Index (Normal Alkane):

      1650 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 114863; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 332.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 154.7±25.9 °C
Index of Refraction: 1.620
Molar Refractivity: 57.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.60
ACD/LogD (pH 5.5): -2.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 53.9±7.0 dyne/cm
Molar Volume: 164.8±7.0 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) = 0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 352.47 (Adapted Stein & Brown method)
 Melting Pt (deg C): 112.23 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.6E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000115 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): 1.094e+004
 log Kow used: 0.67 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.73E-017 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.950E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.67 (KowWin est)
 Log Kaw used: -14.817 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.487
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8326
 Biowin2 (Non-Linear Model) : 0.9220
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6927 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4880 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1363
 Biowin6 (MITI Non-Linear Model): 0.0762
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4813
 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): 0.0153 Pa (0.000115 mm Hg)
 Log Koa (Koawin est ): 15.487
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000196 
 Octanol/air (Koa) model: 753 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00702 
 Mackay model : 0.0154 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 70.1427 E-12 cm3/molecule-sec
 Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.830 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0112 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.173E+004
 Log Koc: 4.069 

 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: 0.67 (estimated)

 Volatilization from Water:
 Henry LC: 3.73E-017 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.249E+013 hours (9.37E+011 days)
 Half-Life from Model Lake : 2.453E+014 hours (1.022E+013 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.06e-010 3.66 1000 
 Water 43.5 900 1000 
 Soil 56.4 1.8e+003 1000 
 Sediment 0.0873 8.1e+003 0 
 Persistence Time: 1.01e+003 hr




 

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