ChemSpider 2D Image | adimolol | C25H29N3O3

adimolol

  • Molecular FormulaC25H29N3O3
  • Average mass419.516 Da
  • Monoisotopic mass419.220886 Da
  • ChemSpider ID64362

More details:






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

(±)-1-(3-((2-Hydroxy-3-(1-naphthyloxy)propyl)amino)-3-methylbutyl)-2-benzimidazolinone
1-(3-{[2-Hydroxy-3-(1-naphthyloxy)propyl]amino}-3-methylbutyl)-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
1-(3-{[2-Hydroxy-3-(1-naphthyloxy)propyl]amino}-3-methylbutyl)-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
1-(3-{[2-Hydroxy-3-(1-naphtyloxy)propyl]amino}-3-méthylbutyl)-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
2H-Benzimidazol-2-one, 1,3-dihydro-1-[3-[[2-hydroxy-3-(1-naphthalenyloxy)propyl]amino]-3-methylbutyl]- [ACD/Index Name]
5327
78459-19-5 [RN]
adimolol [INN]
ADIMOLOL, (R)-
ADIMOLOL, (S)-
More...

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

KGP793M7QR [DBID]
SVZ6DBQ1T0 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.622
Molar Refractivity: 122.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.33
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 3.77
ACD/KOC (pH 7.4): 23.68
Polar Surface Area: 74 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 348.0±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-016  (Modified Grain method)
    Subcooled liquid VP: 8.08E-014 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):  1.479
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54546 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.427E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -17.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8084
   Biowin2 (Non-Linear Model)     :   0.4512
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1862  (months      )
   Biowin4 (Primary Survey Model) :   3.3389  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1595
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2808
 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):  1.08E-011 Pa (8.08E-014 mm Hg)
  Log Koa (Koawin est  ): 20.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E+005 
       Octanol/air (Koa) model:  1.67E+008 
   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 = 319.8773 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.075 Min
   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    :  2.12E+004
      Log Koc:  4.326 

 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 = 1.530 (BCF = 33.92)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.087E+015  hours   (2.536E+014 days)
    Half-Life from Model Lake : 6.641E+016  hours   (2.767E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       1.86e-005       0.803        1000       
   Water     8.83            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.39            1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

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