ChemSpider 2D Image | 1,1-Diethyl-3-(3-isopropoxypropyl)urea | C11H24N2O2

1,1-Diethyl-3-(3-isopropoxypropyl)urea

  • Molecular FormulaC11H24N2O2
  • Average mass216.320 Da
  • Monoisotopic mass216.183777 Da
  • ChemSpider ID21276516

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,1-Diethyl-3-(3-isopropoxypropyl)harnstoff [German] [ACD/IUPAC Name]
1,1-Diethyl-3-(3-isopropoxypropyl)urea [ACD/IUPAC Name]
1,1-Diéthyl-3-(3-isopropoxypropyl)urée [French] [ACD/IUPAC Name]
1,1-diethyl-3-[3-(propan-2-yloxy)propyl]urea
Urea, N,N-diethyl-N'-[3-(1-methylethoxy)propyl]- [ACD/Index Name]
N,N-diethyl{[3-(methylethoxy)propyl]amino}carboxamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 356.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 169.1±23.2 °C
Index of Refraction: 1.452
Molar Refractivity: 62.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 18.98
ACD/KOC (pH 5.5): 286.14
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 18.98
ACD/KOC (pH 7.4): 286.14
Polar Surface Area: 42 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 230.0±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000404 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):  1284
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7214.1 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 :   2.47E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.634E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -7.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2972
   Biowin2 (Non-Linear Model)     :   0.0295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7124  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2681
   Biowin6 (MITI Non-Linear Model):   0.1543
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2246
 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):  0.0539 Pa (0.000404 mm Hg)
  Log Koa (Koawin est  ): 9.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.57E-005 
       Octanol/air (Koa) model:  0.00122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00201 
       Mackay model           :  0.00444 
       Octanol/air (Koa) model:  0.0889 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9007 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.387 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00322 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.19
      Log Koc:  1.846 

 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 = 0.605 (BCF = 4.031)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.486E+006  hours   (1.453E+005 days)
    Half-Life from Model Lake : 3.803E+007  hours   (1.585E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.00263         6.77         1000       
   Water     29              900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

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