ChemSpider 2D Image | (4R)-4-(3-Butoxy-4-methoxybenzyl)-2-imidazolidinone | C15H22N2O3

(4R)-4-(3-Butoxy-4-methoxybenzyl)-2-imidazolidinone

  • Molecular FormulaC15H22N2O3
  • Average mass278.347 Da
  • Monoisotopic mass278.163055 Da
  • ChemSpider ID5036058
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(4R)-4-(3-Butoxy-4-methoxybenzyl)-2-imidazolidinon [German] [ACD/IUPAC Name]
(4R)-4-(3-Butoxy-4-methoxybenzyl)-2-imidazolidinone [ACD/IUPAC Name]
(4R)-4-(3-Butoxy-4-méthoxybenzyl)-2-imidazolidinone [French] [ACD/IUPAC Name]
(4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one
2-Imidazolidinone, 4-[(3-butoxy-4-methoxyphenyl)methyl]-, (4R)- [ACD/Index Name]
(4R)-4-(3-butoxy-4-methoxy-benzyl)imidazolidin-2-one
(4R)-4-[(3-butoxy-4-methoxyphenyl)methyl]-2-imidazolidinone
(4R)-4-[(3-butoxy-4-methoxyphenyl)methyl]imidazolidin-2-one
(4R)-4-[(3-butoxy-4-methoxy-phenyl)methyl]imidazolidin-2-one
0MO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Lopac-B-8279 [DBID]
NCGC00015166-01 [DBID]
NCGC00024577-01 [DBID]
Tocris-0415 [DBID]
ZINC02011308 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 483.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 246.4±23.2 °C
Index of Refraction: 1.521
Molar Refractivity: 77.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.92
ACD/KOC (pH 5.5): 274.65
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.92
ACD/KOC (pH 7.4): 274.65
Polar Surface Area: 60 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 253.1±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04E-008  (Modified Grain method)
    Subcooled liquid VP: 2.38E-006 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):  118.2
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.316 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.181E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -10.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0419
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6913  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8009  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4247
   Biowin6 (MITI Non-Linear Model):   0.2325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3046
 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):  0.000317 Pa (2.38E-006 mm Hg)
  Log Koa (Koawin est  ): 13.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00945 
       Octanol/air (Koa) model:  2.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.255 
       Mackay model           :  0.431 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.2603 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2173
      Log Koc:  3.337 

 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 = 1.231 (BCF = 17.02)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.434E+009  hours   (5.977E+007 days)
    Half-Life from Model Lake : 1.565E+010  hours   (6.52E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       8.12e-006       3.5          1000       
   Water     15.9            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 1.65e+003 hr




                    

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