ChemSpider 2D Image | Ro-20-1274 | C18H26N2O3

Ro-20-1274

  • Molecular FormulaC18H26N2O3
  • Average mass318.411 Da
  • Monoisotopic mass318.194336 Da
  • ChemSpider ID115101

More details:

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

123774-76-5 [RN]
2H-Imidazol-2-one, 4-[(3,4-dibutoxyphenyl)methyl]-1,3-dihydro- [ACD/Index Name]
4-(3,4-Dibutoxybenzyl)-1,3-dihydro-2H-imidazol-2-on [German] [ACD/IUPAC Name]
4-(3,4-Dibutoxybenzyl)-1,3-dihydro-2H-imidazol-2-one [ACD/IUPAC Name]
4-(3,4-Dibutoxybenzyl)-1,3-dihydro-2H-imidazol-2-one [French] [ACD/IUPAC Name]
Ro-20-1274
2H-Imidazol-2-one, 4-((3,4-dibutoxyphenyl)methyl)-1,3-dihydro-
4-(3,4-dibutoxybenzyl)-1,3-dihydroimidazol-2-one
4-(3,4-Dibutoxybenzyl)-2-imidazolidinone [ACD/IUPAC Name]
4-[(3,4-dibutoxyphenyl)methyl]-1,3-dihydroimidazol-2-one
More...

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

4X7HA70UTT [DBID]
UNII:4X7HA70UTT [DBID]
UNII-4X7HA70UTT [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.529
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 541.53
ACD/KOC (pH 5.5): 3150.14
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 541.52
ACD/KOC (pH 7.4): 3150.05
Polar Surface Area: 60 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 293.9±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-009  (Modified Grain method)
    Subcooled liquid VP: 2.62E-007 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):  4.507
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.146 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.053E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -9.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1313
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9011  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0122  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4278
   Biowin6 (MITI Non-Linear Model):   0.2421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0719
 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):  3.49E-005 Pa (2.62E-007 mm Hg)
  Log Koa (Koawin est  ): 13.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0859 
       Octanol/air (Koa) model:  9.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.756 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.1286 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.221 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.815 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.363E+004
      Log Koc:  4.135 

 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 = 2.300 (BCF = 199.4)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.017E+008  hours   (8.404E+006 days)
    Half-Life from Model Lake :   2.2E+009  hours   (9.168E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.000476        2.22         1000       
   Water     15.8            360          1000       
   Soil      82.6            720          1000       
   Sediment  1.62            3.24e+003    0          
     Persistence Time: 792 hr

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