ChemSpider 2D Image | 5-(4-Aminophenyl)-5-deoxy-D-ribitol | C11H17NO4

5-(4-Aminophenyl)-5-deoxy-D-ribitol

  • Molecular FormulaC11H17NO4
  • Average mass227.257 Da
  • Monoisotopic mass227.115753 Da
  • ChemSpider ID2340615
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

5-(4-Aminophenyl)-5-deoxy-D-ribitol [ACD/IUPAC Name]
5-(4-Aminophenyl)-5-desoxy-D-ribitol [German] [ACD/IUPAC Name]
5-(4-Aminophényl)-5-désoxy-D-ribitol [French] [ACD/IUPAC Name]
D-Ribitol, 5-(4-aminophenyl)-5-deoxy- [ACD/Index Name]
(2S,3R,4R)-5-(4-Aminophenyl)pentane-1,2,3,4-tetraol
(2S,3R,4R)-5-(4-AMINOPHENYL)PENTANE-1,2,3,4-TETROL
144069-91-0 [RN]
5-(p-aminophenyl)-1,2,3,4-tetrahydroxypentane
5-Apthp

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

Density: 1.4±0.1 g/cm3
Boiling Point: 538.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 279.2±30.1 °C
Index of Refraction: 1.646
Molar Refractivity: 60.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -2.10
ACD/LogD (pH 5.5): -1.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.87
ACD/LogD (pH 7.4): -1.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.47
Polar Surface Area: 107 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 76.2±3.0 dyne/cm
Molar Volume: 165.2±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) =  -0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-010  (Modified Grain method)
    Subcooled liquid VP: 4.02E-009 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):  1.836e+005
       log Kow used: -0.90 (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:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-014  atm-m3/mole
   Group Method:   8.10E-025  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.590E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.90  (KowWin est)
  Log Kaw used:  -12.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0952
   Biowin2 (Non-Linear Model)     :   0.9490
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1270  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8607  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3975
   Biowin6 (MITI Non-Linear Model):   0.3189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1143
 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):  5.36E-007 Pa (4.02E-009 mm Hg)
  Log Koa (Koawin est  ): 11.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6 
       Octanol/air (Koa) model:  0.0646 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.838 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.6949 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (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: -0.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.544E+010  hours   (3.143E+009 days)
    Half-Life from Model Lake :  8.23E+011  hours   (3.429E+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       6.99e-005       1.53         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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