ChemSpider 2D Image | Valienamine | C7H13NO4

Valienamine

  • Molecular FormulaC7H13NO4
  • Average mass175.182 Da
  • Monoisotopic mass175.084457 Da
  • ChemSpider ID168149
  • defined stereocentres - 4 of 4 defined stereocentres


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Featured data source



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

(1S,2S,3R,6S)-6-Amino-4-(hydroxymethyl)-4-cyclohexen-1,2,3-triol [German] [ACD/IUPAC Name]
(1S,2S,3R,6S)-6-Amino-4-(hydroxymethyl)-4-cyclohexene-1,2,3-triol [ACD/IUPAC Name]
(1S,2S,3R,6S)-6-Amino-4-(hydroxyméthyl)-4-cyclohexène-1,2,3-triol [French] [ACD/IUPAC Name]
(1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
4-Cyclohexene-1,2,3-triol, 6-amino-4-(hydroxymethyl)-, (1S,2S,3R,6S)- [ACD/Index Name]
Valienamine [Wiki]
(1R,2R,3S,6R)-6-AMINO-4-(HYDROXYMETHYL)CYCLOHEX-4-ENE-1,2,3-TRIOL
[38231-86-6]
38231-86-6 [RN]
4-Cyclohexene-1,2,3-triol, 6-amino-4-(hydroxymethyl)-, (1S-(1α,2β,3α,6α))-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 377.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 72.3±6.0 kJ/mol
Flash Point: 182.0±27.9 °C
Index of Refraction: 1.649
Molar Refractivity: 41.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -1.60
ACD/LogD (pH 5.5): -4.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 90.6±3.0 dyne/cm
Molar Volume: 114.8±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) =  -3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-008  (Modified Grain method)
    Subcooled liquid VP: 2.4E-007 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):  1e+006
       log Kow used: -3.12 (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
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.311E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.12  (KowWin est)
  Log Kaw used:  -11.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4529
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4764  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1561  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9742
   Biowin6 (MITI Non-Linear Model):   0.7578
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6547
 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):  3.2E-005 Pa (2.4E-007 mm Hg)
  Log Koa (Koawin est  ): 8.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0938 
       Octanol/air (Koa) model:  0.000134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.772 
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  0.0106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.8176 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.788 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.827 (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: -3.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.286E+010  hours   (9.525E+008 days)
    Half-Life from Model Lake : 2.494E+011  hours   (1.039E+010 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       5.85e-006       0.455        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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