ChemSpider 2D Image | Dmab-OH | C20H27NO3

Dmab-OH

  • Molecular FormulaC20H27NO3
  • Average mass329.433 Da
  • Monoisotopic mass329.199097 Da
  • ChemSpider ID2715467

More details:






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

1,3-Cyclohexanedione, 2-[1-[[4-(hydroxymethyl)phenyl]amino]-3-methylbutylidene]-5,5-dimethyl- [ACD/Index Name]
172611-73-3 [RN]
2-(1-{[4-(Hydroxymethyl)phenyl]amino}-3-methylbutyliden)-5,5-dimethyl-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-(1-{[4-(Hydroxymethyl)phenyl]amino}-3-methylbutylidene)-5,5-dimethyl-1,3-cyclohexanedione [ACD/IUPAC Name]
2-(1-{[4-(Hydroxyméthyl)phényl]amino}-3-méthylbutylidène)-5,5-diméthyl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
2-{1-[4-(Hydroxymethyl)phenylamino]-3-methylbutylidene}-5,5-dimethyl-1,3-cyclohexanedione
Dmab-OH
MFCD01075006
[172611-73-3]
1,3-Cyclohexanedione,2-[1-[[4-(hydroxymethyl)phenyl]amino]-3-methylbutylidene]-5,5-dimethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

17250_FLUKA [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 482.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 245.8±28.7 °C
Index of Refraction: 1.571
Molar Refractivity: 95.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.43
ACD/KOC (pH 5.5): 753.74
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.43
ACD/KOC (pH 7.4): 753.74
Polar Surface Area: 66 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 290.8±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-011  (Modified Grain method)
    Subcooled liquid VP: 1.52E-009 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):  24.29
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.454 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.176E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -14.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3454
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2391  (months      )
   Biowin4 (Primary Survey Model) :   3.1956  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0556
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5142
 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):  2.03E-007 Pa (1.52E-009 mm Hg)
  Log Koa (Koawin est  ): 17.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.8 
       Octanol/air (Koa) model:  2.74E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.7673 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.118 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.81
      Log Koc:  1.670 

 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 = 0.931 (BCF = 8.533)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.313E+012  hours   (2.214E+011 days)
    Half-Life from Model Lake : 5.796E+013  hours   (2.415E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       7.8e-007        2.05         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.249           1.3e+004     0          
     Persistence Time: 2.66e+003 hr




                    

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