ChemSpider 2D Image | 3,3-Diethoxy-N,N-dimethyl-1-propanamine | C9H21NO2

3,3-Diethoxy-N,N-dimethyl-1-propanamine

  • Molecular FormulaC9H21NO2
  • Average mass175.268 Da
  • Monoisotopic mass175.157227 Da
  • ChemSpider ID15153125

More details:

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

1-Propanamine, 3,3-diethoxy-N,N-dimethyl- [ACD/Index Name]
3,3-Diethoxy-N,N-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
3,3-Diethoxy-N,N-dimethyl-1-propanamine [ACD/IUPAC Name]
3,3-Diéthoxy-N,N-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
(3,3-diethoxypropyl)dimethylamine
(3,3-Diethoxypropyl)dimethylamine?
[16851-30-2] [RN]
16851-30-2 [RN]
3,3-Diethoxy-N,N-dimethylpropan-1-amine
DS-8668
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 208.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.4±3.0 kJ/mol
    Flash Point: 54.0±11.5 °C
    Index of Refraction: 1.429
    Molar Refractivity: 50.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): -1.85
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.95
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 22 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 27.6±3.0 dyne/cm
    Molar Volume: 197.5±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.47  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.003e+005
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9915e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.79E-008  atm-m3/mole
   Group Method:   5.11E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.081E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -5.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2359
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5397  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2574
   Biowin6 (MITI Non-Linear Model):   0.1310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1335
 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):  57.1 Pa (0.428 mm Hg)
  Log Koa (Koawin est  ): 6.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.26E-008 
       Octanol/air (Koa) model:  6.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.9E-006 
       Mackay model           :  4.21E-006 
       Octanol/air (Koa) model:  4.9E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.7070 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.262 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.05E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9952  hours   (414.6 days)
    Half-Life from Model Lake : 1.087E+005  hours   (4528 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.177           2.52         1000       
   Water     48.8            900          1000       
   Soil      50.9            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 640 hr

    Click to predict properties on the Chemicalize site


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