cyprodinil C14H15N3 structure

C14H15N3 structure
Molecular Formula C14H15N3
Average mass 225.289 Da
Density 1.2±0.1 g/cm3
Boiling Point 406.0±48.0 °C at 760 mmHg
Flash Point 199.3±29.6 °C
Molar Refractivity 68.7±0.3 cm3
Polarizability 27.2±0.5 10-24cm3
Surface Tension 57.5±3.0 dyne/cm
Molar Volume 186.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1981 (estimated with error: 83) NIST Spectra mainlib_373136, replib_318705
    • Retention Index (Normal Alkane):

      2019.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =>25C/min =>150C=>3C/min => 200C=> 8C/min =>280C(10min); CAS no: 121552612; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, J.W.; Webster, M.G.; Bezabeh, D.Z.; Hengel, M.J.; Ngim, K.K.; Krynitsky, A.J.; Ebeler, S.E., Multiresidue determination of pesticides in malt beverages by capillary gas chromatography with mass spectrometry and selected ion monitoring, J. Agric. Food Chem., 52, 2004, 6361-6372.) NIST Spectra nist ri
      2024.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 121552612; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
    • Retention Index (Linear):

      2068 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 121552612; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) NIST Spectra nist ri
      2037 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 121552612; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri
      2043 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 121552612; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) 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: 406.0±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 199.3±29.6 °C
Index of Refraction: 1.659
Molar Refractivity: 68.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 323.91
ACD/KOC (pH 5.5): 2162.06
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 333.65
ACD/KOC (pH 7.4): 2227.05
Polar Surface Area: 38 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 186.2±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) = 3.99
 Log Kow (Exper. database match) = 4.00
 Exper. Ref: Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 351.60 (Adapted Stein & Brown method)
 Melting Pt (deg C): 126.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.98E-005 (Modified Grain method)
 MP (exp database): 75.9 deg C
 VP (exp database): 3.68E-06 mm Hg at 25 deg C
 Subcooled liquid VP: 1.17E-005 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 12.38
 log Kow used: 4.00 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 13 mg/L (25 deg C)
 Exper. Ref: TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 11.906 mg/L
 Wat Sol (Exper. database match) = 13.00
 Exper. Ref: TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.91E-006 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 8.39E-08 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.530E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.00 (exp database)
 Log Kaw used: -5.465 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 9.465
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6440
 Biowin2 (Non-Linear Model) : 0.7018
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4387 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2821 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0047
 Biowin6 (MITI Non-Linear Model): 0.0310
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4893
 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): 0.00156 Pa (1.17E-005 mm Hg)
 Log Koa (Koawin est ): 9.465
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00192 
 Octanol/air (Koa) model: 0.000716 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.065 
 Mackay model : 0.133 
 Octanol/air (Koa) model: 0.0542 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.2512 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.641 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0991 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1995
 Log Koc: 3.300 

 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 = 2.380 (BCF = 239.9)
 log Kow used: 4.00 (expkow database)

 Volatilization from Water:
 Henry LC: 8.39E-008 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.048E+004 hours (436.5 days)
 Half-Life from Model Lake : 1.144E+005 hours (4767 days)

 Removal In Wastewater Treatment:
 Total removal: 30.07 percent
 Total biodegradation: 0.32 percent
 Total sludge adsorption: 29.74 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 0.0506 1.28 1000 
 Water 16.6 900 1000 
 Soil 79.4 1.8e+003 1000 
 Sediment 3.91 8.1e+003 0 
 Persistence Time: 1.13e+003 hr




 

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