ChemSpider 2D Image | Forosamine | C8H17NO2

Forosamine

  • Molecular FormulaC8H17NO2
  • Average mass159.226 Da
  • Monoisotopic mass159.125931 Da
  • ChemSpider ID167945

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S,5R)-4-(Dimethylamino)-5-hydroxyhexanal [ACD/IUPAC Name]
(4S,5R)-4-(Dimethylamino)-5-hydroxyhexanal [German] [ACD/IUPAC Name]
(4S,5R)-4-(Diméthylamino)-5-hydroxyhexanal [French] [ACD/IUPAC Name]
18423-27-3 [RN]
Forosamine
Hexanal, 4-(dimethylamino)-5-hydroxy-, (4S,5R)- [ACD/Index Name]
(4S,5R)-4-(dimethylamino)-5-hydroxyhexanal; 2,3,4,6-tetradeoxy-4-dimethylamino-D-erythro-hexose
1702699 [Beilstein]
2,3,4,6-tetradeoxy-4-dimethylamino-D-erythro-hexose
4-Dimethylamino-2,3,4,6-tetradeoxy-D-erythro-hexose

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

CHEBI:32541 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 251.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.7±6.0 kJ/mol
Flash Point: 105.6±24.6 °C
Index of Refraction: 1.457
Molar Refractivity: 44.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.04
ACD/LogD (pH 5.5): -2.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 41 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 163.4±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) =  -0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00692  (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: -0.61 (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:
       Aldehydes
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.450E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.61  (KowWin est)
  Log Kaw used:  -9.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9098
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7748  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6561  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7249
   Biowin6 (MITI Non-Linear Model):   0.8256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5019
 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):  0.872 Pa (0.00654 mm Hg)
  Log Koa (Koawin est  ): 9.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E-006 
       Octanol/air (Koa) model:  0.000385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000124 
       Mackay model           :  0.000275 
       Octanol/air (Koa) model:  0.0299 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.5863 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.983 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0002 (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: -0.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.934E+008  hours   (8.058E+006 days)
    Half-Life from Model Lake :  2.11E+009  hours   (8.791E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.99e-005       1.97         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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