ChemSpider 2D Image | (3R)-3-Aminotetrahydro-3-furancarboxylic acid | C5H9NO3

(3R)-3-Aminotetrahydro-3-furancarboxylic acid

  • Molecular FormulaC5H9NO3
  • Average mass131.130 Da
  • Monoisotopic mass131.058243 Da
  • ChemSpider ID8210233

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-3-Aminotetrahydro-3-furancarbonsäure [German] [ACD/IUPAC Name]
(3R)-3-Aminotetrahydro-3-furancarboxylic acid [ACD/IUPAC Name]
3-Furancarboxylic acid, 3-aminotetrahydro-, (3R)- [ACD/Index Name]
Acide (3R)-3-aminotétrahydro-3-furanecarboxylique [French] [ACD/IUPAC Name]
(R)-3-Amino-tetrahydro-furan-3-carboxylic acid
(R)-3-AMINOTETRAHYDROFURAN-3-CARBOXYLIC ACID
1315053-78-1 [RN]
atoms 9 bonds 9
CHEMBL298266
MFCD08461701

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 288.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 58.1±6.0 kJ/mol
    Flash Point: 128.5±27.3 °C
    Index of Refraction: 1.516
    Molar Refractivity: 29.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.00
    ACD/LogD (pH 5.5): -3.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 73 Å2
    Polarizability: 11.7±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 98.0±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) =  -3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-007  (Modified Grain method)
    Subcooled liquid VP: 0.000123 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):  6.387e+005
       log Kow used: -3.41 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.307E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.41  (KowWin est)
  Log Kaw used:  -10.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3803
   Biowin2 (Non-Linear Model)     :   0.0951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0776  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9242  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6647
   Biowin6 (MITI Non-Linear Model):   0.6437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2486
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0164 Pa (0.000123 mm Hg)
  Log Koa (Koawin est  ): 6.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000183 
       Octanol/air (Koa) model:  1.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00656 
       Mackay model           :  0.0144 
       Octanol/air (Koa) model:  0.000145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0633 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -3.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.197E+008  hours   (2.166E+007 days)
    Half-Life from Model Lake :  5.67E+009  hours   (2.362E+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       3.08e-005       7.76         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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