N,N-Dimethyl-N-phenylurea C9H12N2O structure

C9H12N2O structure
Molecular Formula C9H12N2O
Average mass 164.204 Da
Density 1.1±0.1 g/cm3
Boiling Point 329.8±15.0 °C at 760 mmHg
Flash Point 153.3±20.4 °C
Molar Refractivity 48.9±0.3 cm3
Polarizability 19.4±0.5 10-24cm3
Surface Tension 43.9±3.0 dyne/cm
Molar Volume 146.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1442 (estimated with error: 83) NIST Spectra mainlib_151463, replib_52402
    • Retention Index (Normal Alkane):

      1620.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 101428; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      1585.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 101428; Active phase: DC-200; Carrier gas: He; Substrate: Chromosorb W HP (80-100 mesh); Data type: Normal alkane RI; Authors: Laski, R.R.; Watts, R.R., Gas chromatography of organonitrogen pesticides, using a nitrogen-specific detection system, J. Ass. Offic. Anal. Chem, 55(2), 1973, 328-332.) NIST Spectra nist ri
      1624.5 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 101428; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 329.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 153.3±20.4 °C
Index of Refraction: 1.583
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.12
ACD/KOC (pH 5.5): 112.08
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.12
ACD/KOC (pH 7.4): 112.08
Polar Surface Area: 32 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 146.3±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) = 1.38
 Log Kow (Exper. database match) = 0.98
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 313.70 (Adapted Stein & Brown method)
 Melting Pt (deg C): 93.61 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.66E-005 (Modified Grain method)
 MP (exp database): 133.5 deg C
 VP (exp database): 3.75E-05 mm Hg at 25 deg C
 Subcooled liquid VP: 0.000444 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): 9529
 log Kow used: 0.98 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 4030 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1737.6 mg/L
 Wat Sol (Exper. database match) = 4030.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.71E-010 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 2.01E-09 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.737E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.98 (exp database)
 Log Kaw used: -7.085 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 8.065
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7975
 Biowin2 (Non-Linear Model) : 0.9224
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8583 (weeks )
 Biowin4 (Primary Survey Model) : 3.6157 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2655
 Biowin6 (MITI Non-Linear Model): 0.1715
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4180
 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): 0.0592 Pa (0.000444 mm Hg)
 Log Koa (Koawin est ): 8.065
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.07E-005 
 Octanol/air (Koa) model: 2.85E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00183 
 Mackay model : 0.00404 
 Octanol/air (Koa) model: 0.00228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 44.7732 E-12 cm3/molecule-sec
 Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.867 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00293 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 50.8
 Log Koc: 1.706 

 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: 0.98 (expkow database)

 Volatilization from Water:
 Henry LC: 2.01E-009 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 3.733E+005 hours (1.555E+004 days)
 Half-Life from Model Lake : 4.072E+006 hours (1.697E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.88 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.79 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 0.0425 5.73 1000 
 Water 35.3 360 1000 
 Soil 64.6 720 1000 
 Sediment 0.0704 3.24e+003 0 
 Persistence Time: 585 hr




 

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