ChemSpider 2D Image | (4R)-4-[(Aminooxy)methyl]-2,2-dimethyl-1,3-dioxolane | C6H13NO3

(4R)-4-[(Aminooxy)methyl]-2,2-dimethyl-1,3-dioxolane

  • Molecular FormulaC6H13NO3
  • Average mass147.172 Da
  • Monoisotopic mass147.089539 Da
  • ChemSpider ID9473025

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4R)-4-[(Aminooxy)methyl]-2,2-dimethyl-1,3-dioxolan [German] [ACD/IUPAC Name]
(4R)-4-[(Aminooxy)methyl]-2,2-dimethyl-1,3-dioxolane [ACD/IUPAC Name]
(4R)-4-[(Aminooxy)méthyl]-2,2-diméthyl-1,3-dioxolane [French] [ACD/IUPAC Name]
(R)-O-((2,2-Dimethyl-1,3-dioxolan-4-yl)methyl)hydroxylamine
114778-50-6 [RN]
Hydroxylamine, O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]- [ACD/Index Name]
O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine
(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)methoxyamine
(R)-O-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]-hydroxyamine
[114778-50-6] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 220.2±15.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.7±3.0 kJ/mol
    Flash Point: 93.9±14.1 °C
    Index of Refraction: 1.431
    Molar Refractivity: 36.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.06
    ACD/LogD (pH 5.5): 0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 25.37
    ACD/LogD (pH 7.4): 0.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 26.30
    Polar Surface Area: 54 Å2
    Polarizability: 14.4±0.5 10-24cm3
    Surface Tension: 36.7±3.0 dyne/cm
    Molar Volume: 140.3±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.3  (Modified Grain method)
    Subcooled liquid VP: 0.313 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):  3.22e+004
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3843e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.804E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -7.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2012
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6445  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4625  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4273
   Biowin6 (MITI Non-Linear Model):   0.2763
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2264
 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):  41.7 Pa (0.313 mm Hg)
  Log Koa (Koawin est  ): 7.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19E-008 
       Octanol/air (Koa) model:  1.08E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.6E-006 
       Mackay model           :  5.75E-006 
       Octanol/air (Koa) model:  0.000862 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.1021 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.369 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.17E-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: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.524E+005  hours   (1.885E+004 days)
    Half-Life from Model Lake : 4.936E+006  hours   (2.056E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0207          6.74         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 971 hr

    Click to predict properties on the Chemicalize site


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