ChemSpider 2D Image | HYDIA | C8H11NO5

HYDIA

  • Molecular FormulaC8H11NO5
  • Average mass201.177 Da
  • Monoisotopic mass201.063721 Da
  • ChemSpider ID7969990
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1S,2R,3R,5R,6S)-2-Amino-3-hydroxybicyclo[3.1.0]hexan-2,6-dicarbonsäure [German] [ACD/IUPAC Name]
(1S,2R,3R,5R,6S)-2-Amino-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid [ACD/IUPAC Name]
Acide (1S,2R,3R,5R,6S)-2-amino-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylique [French] [ACD/IUPAC Name]
Bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, 2-amino-3-hydroxy-, (1S,2R,3R,5R,6S)- [ACD/Index Name]
HYDIA [Wiki]
259134-85-5 [RN]
Bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, 2-amino-3-hydroxy-, (1S,2R,3R,5R,6S)- (9CI)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 448.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.5±6.0 kJ/mol
Flash Point: 224.9±28.7 °C
Index of Refraction: 1.671
Molar Refractivity: 43.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -1.96
ACD/LogD (pH 5.5): -4.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 108.0±3.0 dyne/cm
Molar Volume: 115.0±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) =  -3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-011  (Modified Grain method)
    Subcooled liquid VP: 2.65E-008 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):  2.831e+005
       log Kow used: -3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19564 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 :   2.45E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.338E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.38  (KowWin est)
  Log Kaw used:  -16.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9258
   Biowin2 (Non-Linear Model)     :   0.8746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4561  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3479  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8075
   Biowin6 (MITI Non-Linear Model):   0.4562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2232
 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):  3.53E-006 Pa (2.65E-008 mm Hg)
  Log Koa (Koawin est  ): 13.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.849 
       Octanol/air (Koa) model:  10.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7953 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.308 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (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: -3.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.39E+015  hours   (1.412E+014 days)
    Half-Life from Model Lake : 3.698E+016  hours   (1.541E+015 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       6.5e-010        8.62         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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