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ChemSpider 2D Image | 5-O-Phosphonopentofuranosylamine | C5H12NO7P

5-O-Phosphonopentofuranosylamine

  • Molecular FormulaC5H12NO7P
  • Average mass229.125 Da
  • Monoisotopic mass229.035141 Da
  • ChemSpider ID145

More details:





Date of deprecation: 12:16, Apr 8, 2015
Reason for deprecation: Deprecate record: 4 undefined stereocentres

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(5-Amino-3,4-dihydroxytetrahydro-2-furanyl)methyl dihydrogen phosphate
(5-Amino-3,4-dihydroxytetrahydro-2-furanyl)methyldihydrogen-phosphat
5-O-Phosphonopentofuranosylamin [German] [ACD/IUPAC Name]
5-O-Phosphonopentofuranosylamine [ACD/IUPAC Name]
5-O-Phosphonopentofuranosylamine [French] [ACD/IUPAC Name]
Dihydrogène phosphate de (5-amino-3,4-dihydroxytétrahydro-2-furanyl)méthyle
Pentofuranosylamine, 5-(dihydrogen phosphate) [ACD/Index Name]
5-phosphoribosylamine
PRA

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

Density: 1.8±0.1 g/cm3
Boiling Point: 543.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.4±6.0 kJ/mol
Flash Point: 282.2±32.9 °C
Index of Refraction: 1.590
Molar Refractivity: 43.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -1.48
ACD/LogD (pH 5.5): -5.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 152 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 93.5±3.0 dyne/cm
Molar Volume: 127.9±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) =  -2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-010  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  1e+006
       log Kow used: -2.14 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.773E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.14  (KowWin est)
  Log Kaw used:  -21.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7624
   Biowin2 (Non-Linear Model)     :   0.4185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0285  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8096  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4867
   Biowin6 (MITI Non-Linear Model):   0.0717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2054
 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):  1.53E-007 Pa (1.15E-009 mm Hg)
  Log Koa (Koawin est  ): 19.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.6 
       Octanol/air (Koa) model:  4.31E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.3543 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  190.9
      Log Koc:  2.281 

 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: -2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.775E+019  hours   (3.656E+018 days)
    Half-Life from Model Lake : 9.572E+020  hours   (3.989E+019 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       1.8e-013        1.64         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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