ChemSpider 2D Image | 3-(Diethylamino)-1,1-bis(3,4-dimethoxyphenyl)-2-methyl-1-propanol | C24H35NO5

3-(Diethylamino)-1,1-bis(3,4-dimethoxyphenyl)-2-methyl-1-propanol

  • Molecular FormulaC24H35NO5
  • Average mass417.538 Da
  • Monoisotopic mass417.251526 Da
  • ChemSpider ID2321419

More details:

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

3-(Diethylamino)-1,1-bis(3,4-dimethoxyphenyl)-2-methyl-1-propanol [ACD/IUPAC Name]
3-(Diethylamino)-1,1-bis(3,4-dimethoxyphenyl)-2-methyl-1-propanol [German] [ACD/IUPAC Name]
3-(Diéthylamino)-1,1-bis(3,4-diméthoxyphényl)-2-méthyl-1-propanol [French] [ACD/IUPAC Name]
Benzenemethanol, α-[2-(diethylamino)-1-methylethyl]-α-(3,4-dimethoxyphenyl)-3,4-dimethoxy- [ACD/Index Name]
(2-(DIETHYLAMINO)-1-METHYLETHYL)-3,3',4,4'-TETRAMETHOXYBENZHYDROL
1,1-(3,3',4,4'-(Tetramethoxy)diphenyl)-2-methyl-3-(diethylamino)propanol
3-(Diethylamino)-1,1-bis(3,4-dimethoxyphenyl)-2-methylpropan-1-ol
35706-90-2 [RN]
3-diethylamino-1,1-bis(3,4-dimethoxyphenyl)-2-methylpropan-1-ol
78186-46-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 3073445 [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: 553.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 288.7±30.1 °C
Index of Refraction: 1.531
Molar Refractivity: 119.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.46
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.18
Polar Surface Area: 60 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 386.4±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-012  (Modified Grain method)
    Subcooled liquid VP: 5.32E-010 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):  22.54
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.587E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -13.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6872
   Biowin2 (Non-Linear Model)     :   0.8935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5770  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1124  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3834
   Biowin6 (MITI Non-Linear Model):   0.0671
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0784
 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):  7.09E-008 Pa (5.32E-010 mm Hg)
  Log Koa (Koawin est  ): 17.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.3 
       Octanol/air (Koa) model:  4.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.0458 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.679 Hrs
   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    :  1.241E+005
      Log Koc:  5.094 

 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 = 2.034 (BCF = 108.1)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.725E+012  hours   (1.136E+011 days)
    Half-Life from Model Lake : 2.973E+013  hours   (1.239E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       1.77e-006       1.36         1000       
   Water     4.7             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.588           3.89e+004    0          
     Persistence Time: 7.65e+003 hr

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