ChemSpider 2D Image | Mdl-201012 Free Base | C19H25NO2

Mdl-201012 Free Base

  • Molecular FormulaC19H25NO2
  • Average mass299.407 Da
  • Monoisotopic mass299.188538 Da
  • ChemSpider ID116598

More details:

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

1-Cyclobutyl-1-hydroxy-1-phenyl-7-(N,N-dimethylamino)hept-5-yn-2-one
1-Cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenyl-5-heptin-2-on [German] [ACD/IUPAC Name]
1-Cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenyl-5-heptyn-2-one [ACD/IUPAC Name]
1-Cyclobutyl-7-(diméthylamino)-1-hydroxy-1-phényl-5-heptyn-2-one [French] [ACD/IUPAC Name]
1-Cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenylhept-5-yn-2-one
5-Heptyn-2-one, 1-cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenyl- [ACD/Index Name]
Mdl-201012 Free Base
136722-45-7 [RN]
136722-55-9 [RN]
1-Cyclobutyl-7-dimethylamino-1-hydroxy-1-phenyl-hept-5-yn-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Mdl 201012 [DBID]
PubChem Substance ID 329825761 [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: 444.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 222.8±28.7 °C
Index of Refraction: 1.569
Molar Refractivity: 87.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 2.61
ACD/KOC (pH 5.5): 23.32
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 75.51
ACD/KOC (pH 7.4): 674.58
Polar Surface Area: 41 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 267.4±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-009  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  71.91
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  198.16 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Propargyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.674E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -8.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3507
   Biowin2 (Non-Linear Model)     :   0.0210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0701  (months      )
   Biowin4 (Primary Survey Model) :   2.9570  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1837
   Biowin6 (MITI Non-Linear Model):   0.0385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6256
 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):  1.71E-005 Pa (1.28E-007 mm Hg)
  Log Koa (Koawin est  ): 12.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  0.461 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.864 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.5478 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.092 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1236
      Log Koc:  3.092 

 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 = 2.225 (BCF = 167.8)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  8.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.234E+007  hours   (5.142E+005 days)
    Half-Life from Model Lake : 1.346E+008  hours   (5.609E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.00326         2.18         1000       
   Water     9.01            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.65            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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