ChemSpider 2D Image | 3-(3-Acetyl-4-{(2R)-2-hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}phenyl)-1,1-diethylurea | C20H33N3O4

3-(3-Acetyl-4-{(2R)-2-hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}phenyl)-1,1-diethylurea

  • Molecular FormulaC20H33N3O4
  • Average mass379.494 Da
  • Monoisotopic mass379.247101 Da
  • ChemSpider ID2337518

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-(3-Acetyl-4-{(2R)-2-hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}phenyl)-1,1-diethylharnstoff [German] [ACD/IUPAC Name]
3-(3-Acetyl-4-{(2R)-2-hydroxy-3-[(2-methyl-2-propanyl)amino]propoxy}phenyl)-1,1-diethylurea [ACD/IUPAC Name]
3-(3-Acétyl-4-{(2R)-2-hydroxy-3-[(2-méthyl-2-propanyl)amino]propoxy}phényl)-1,1-diéthylurée [French] [ACD/IUPAC Name]
Urea, N'-[3-acetyl-4-[(2R)-3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]phenyl]-N,N-diethyl- [ACD/Index Name]
(R)-3-(3-acetyl-4-(3-(tert-butylamino)-2-hydroxypropoxy)phenyl)-1,1-diethylurea
260-497-7 [EINECS]
3-[3-acetyl-4-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-1,1-diethylurea
3-[3-acetyl-4-[(2R)-3-(tert-butylamino)-2-hydroxy-propoxy]phenyl]-1,1-diethyl-urea
3-[4-[(2R)-3-(tert-butylamino)-2-hydroxy-propoxy]-3-ethanoyl-phenyl]-1,1-diethyl-urea
56980-93-9 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 586.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 308.5±30.1 °C
Index of Refraction: 1.545
Molar Refractivity: 107.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): -0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.31
Polar Surface Area: 91 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 340.6±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) =  1.93
    Log Kow (Exper. database match) =  1.92
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-012  (Modified Grain method)
    MP  (exp database):  110-112 deg C
    Subcooled liquid VP: 4.06E-011 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):  93.92
       log Kow used: 1.92 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9401.1 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 :   6.27E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.153E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (exp database)
  Log Kaw used:  -18.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8342
   Biowin2 (Non-Linear Model)     :   0.4799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2522  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3322
   Biowin6 (MITI Non-Linear Model):   0.0448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2276
 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):  5.41E-009 Pa (4.06E-011 mm Hg)
  Log Koa (Koawin est  ): 20.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  554 
       Octanol/air (Koa) model:  7.96E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.8175 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.1
      Log Koc:  1.700 

 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 = -0.712 (BCF = 0.1943)
       log Kow used: 1.92 (expkow database)

 Volatilization from Water:
    Henry LC:  6.27E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.819E+017  hours   (7.58E+015 days)
    Half-Life from Model Lake : 1.984E+018  hours   (8.269E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       1.04e-010       1.93         1000       
   Water     24.5            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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