1,1-Dimethylurea C3H8N2O structure – Flashcards
Flashcard maker : Roman Peck
| Molecular Formula | C3H8N2O |
| Average mass | 88.108 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 130.4±23.0 °C at 760 mmHg |
| Flash Point | 32.7±22.6 °C |
| Molar Refractivity | 23.2±0.3 cm3 |
| Polarizability | 9.2±0.5 10-24cm3 |
| Surface Tension | 36.3±3.0 dyne/cm |
| Molar Volume | 86.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 130.4±23.0 °C at 760 mmHg |
| Vapour Pressure: | 9.7±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 36.8±3.0 kJ/mol |
| Flash Point: | 32.7±22.6 °C |
| Index of Refraction: | 1.452 |
| Molar Refractivity: | 23.2±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -1.28 |
| ACD/LogD (pH 5.5): | -0.75 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 9.37 |
| ACD/LogD (pH 7.4): | -0.75 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 9.37 |
| Polar Surface Area: | 46 Å2 |
| Polarizability: | 9.2±0.5 10-24cm3 |
| Surface Tension: | 36.3±3.0 dyne/cm |
| Molar Volume: | 86.1±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) = -0.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 196.02 (Adapted Stein & Brown method) Melting Pt (deg C): 23.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00892 (Modified Grain method) MP (exp database): 183.5 deg C Subcooled liquid VP: 0.402 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): 3.464e+004 log Kow used: -0.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.5781e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.985E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.88 (KowWin est) Log Kaw used: -7.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.263 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7056 Biowin2 (Non-Linear Model) : 0.8529 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0045 (weeks ) Biowin4 (Primary Survey Model) : 3.7206 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4508 Biowin6 (MITI Non-Linear Model): 0.5052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6769 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): 53.6 Pa (0.402 mm Hg) Log Koa (Koawin est ): 6.263 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.6E-008 Octanol/air (Koa) model: 4.5E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.02E-006 Mackay model : 4.48E-006 Octanol/air (Koa) model: 3.6E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.1152 E-12 cm3/molecule-sec Half-Life = 3.433 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 41.202 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.25E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.213 Log Koc: 0.858 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: -0.88 (estimated) Volatilization from Water: Henry LC: 1.76E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.123E+005 hours (1.301E+004 days) Half-Life from Model Lake : 3.407E+006 hours (1.419E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0412 82.4 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0714 3.24e+003 0 Persistence Time: 577 hr
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