ChemSpider 2D Image | (R,R)-(-)-2,3-DIMETHOXY-1,4-BIS(DIMETHYLAMINO)BUTANE | C10H24N2O2

(R,R)-(-)-2,3-DIMETHOXY-1,4-BIS(DIMETHYLAMINO)BUTANE

  • Molecular FormulaC10H24N2O2
  • Average mass204.310 Da
  • Monoisotopic mass204.183777 Da
  • ChemSpider ID2006275

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3R)-2,3-Dimethoxy-N,N,N',N'-tetramethyl-1,4-butandiamin [German] [ACD/IUPAC Name]
(2R,3R)-2,3-Dimethoxy-N,N,N',N'-tetramethyl-1,4-butanediamine [ACD/IUPAC Name]
(2R,3R)-2,3-Diméthoxy-N,N,N',N'-tétraméthyl-1,4-butanediamine [French] [ACD/IUPAC Name]
(2R,3R)-2,3-Dimethoxy-N,N,N',N'-tetramethylbutane-1,4-diamine
(2R,3R)-2,3-Dimethoxy-N1,N1,N4,N4-tetramethyl-1,4-butanediamine
(R,R)-(-)-2,3-Dimethoxy-1,4-bis-(dimethylamino)butane
(R,R)-(-)-2,3-DIMETHOXY-1,4-BIS(DIMETHYLAMINO)BUTANE
1,4-Butanediamine, 2,3-dimethoxy-N1,N1,N4,N4-tetramethyl-, (2R,3R)- [ACD/Index Name]
26549-22-4 [RN]
(2R,3R)-2,3-Dimethoxy-N1,N1,N4,N4-tetramethylbutane-1,4-diamine
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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: 206.3±0.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.3±3.0 kJ/mol
    Flash Point: 71.1±0.0 °C
    Index of Refraction: 1.447
    Molar Refractivity: 59.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -0.80
    ACD/LogD (pH 5.5): -3.91
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 25 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 29.3±3.0 dyne/cm
    Molar Volume: 221.6±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) =  -0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.122  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-012  atm-m3/mole
   Group Method:   7.73E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.280E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.96  (KowWin est)
  Log Kaw used:  -9.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4550
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2207  (months      )
   Biowin4 (Primary Survey Model) :   2.9575  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0625
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5853
 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):  15.2 Pa (0.114 mm Hg)
  Log Koa (Koawin est  ): 8.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-007 
       Octanol/air (Koa) model:  0.000113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-006 
       Mackay model           :  1.58E-005 
       Octanol/air (Koa) model:  0.00898 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.8938 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.15E-005 (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: -0.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.083E+009  hours   (4.511E+007 days)
    Half-Life from Model Lake : 1.181E+010  hours   (4.921E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       9e-006          1.31         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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