1,3-bis[3-(Dimethylamino)propyl]urea C11H26N4O structure

Flashcard maker : Joan Grant

Molecular Formula C11H26N4O
Average mass 230.350 Da
Density 1.0±0.1 g/cm3
Boiling Point 377.8±27.0 °C at 760 mmHg
Flash Point 182.3±23.7 °C
Molar Refractivity 67.7±0.3 cm3
Polarizability 26.8±0.5 10-24cm3
Surface Tension 35.0±3.0 dyne/cm
Molar Volume 239.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-28755]
    • Safety:

      20/21/22 Novochemy
      [NC-28755]
      20/21/36/37/39 Novochemy
      [NC-28755]
      GHS07; GHS09 Novochemy
      [NC-28755]
      H332; H403 Novochemy
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      IRRITANT Matrix Scientific 090446
      P301+P310; P337+P313 Novochemy
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      R22 Novochemy
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      Warning Novochemy
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Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 377.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 182.3±23.7 °C
Index of Refraction: 1.477
Molar Refractivity: 67.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -0.27
ACD/LogD (pH 5.5): -4.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 48 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 239.4±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) = -0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 348.78 (Adapted Stein & Brown method)
 Melting Pt (deg C): 122.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.52E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000141 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): 2411
 log Kow used: -0.25 (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
 Neutral Organics
 Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.34E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.911E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.25 (KowWin est)
 Log Kaw used: -13.261 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.011
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2274
 Biowin2 (Non-Linear Model) : 0.0089
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1805 (months )
 Biowin4 (Primary Survey Model) : 2.9394 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1553
 Biowin6 (MITI Non-Linear Model): 0.0411
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.4760
 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): 0.0188 Pa (0.000141 mm Hg)
 Log Koa (Koawin est ): 13.011
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00016 
 Octanol/air (Koa) model: 2.52 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00573 
 Mackay model : 0.0126 
 Octanol/air (Koa) model: 0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 172.6737 E-12 cm3/molecule-sec
 Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.743 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00917 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 508.2
 Log Koc: 2.706 

 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: -0.25 (estimated)

 Volatilization from Water:
 Henry LC: 1.34E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.632E+011 hours (2.763E+010 days)
 Half-Life from Model Lake : 7.234E+012 hours (3.014E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 1.56e-008 1.49 1000 
 Water 49.1 1.44e+003 1000 
 Soil 50.8 2.88e+003 1000 
 Sediment 0.0959 1.3e+004 0 
 Persistence Time: 1.18e+003 hr




 

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