ChemSpider 2D Image | indole-3-propanol phosphate | C11H14NO4P

indole-3-propanol phosphate

  • Molecular FormulaC11H14NO4P
  • Average mass255.207 Da
  • Monoisotopic mass255.066040 Da
  • ChemSpider ID3582

More details:

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

1H-Indole-3-propanol, 3-(dihydrogen phosphate)
3-(1H-Indol-3-yl)propyl dihydrogen phosphate [ACD/IUPAC Name]
3-(1H-Indol-3-yl)propyldihydrogenphosphat [German] [ACD/IUPAC Name]
40716-80-1 [RN]
Dihydrogénophosphate de 3-(1H-indol-3-yl)propyle [French] [ACD/IUPAC Name]
indole-3-propanol phosphate
[3-(1H-indol-3-yl)propoxy]phosphonic acid
1-(Indol-3-yl)propanol 3-phosphate
3-(1H-indol-3-yl)propyldihydrogenphosphate
3-(indol-3-yl)propyl phosphate
More...

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

1475591 [DBID]
C04229 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 528.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 273.5±30.7 °C
Index of Refraction: 1.649
Molar Refractivity: 64.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): -2.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 70.6±3.0 dyne/cm
Molar Volume: 176.7±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-010  (Modified Grain method)
    Subcooled liquid VP: 5.15E-010 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):  402.3
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  789.84 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.035E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -14.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6807
   Biowin2 (Non-Linear Model)     :   0.4904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5603  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0371
   Biowin6 (MITI Non-Linear Model):   0.0291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2891
 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):  6.87E-008 Pa (5.15E-010 mm Hg)
  Log Koa (Koawin est  ): 16.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.7 
       Octanol/air (Koa) model:  1.16E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.3927 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  107.6
      Log Koc:  2.032 

 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 = 0.869 (BCF = 7.4)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.644E+013  hours   (6.849E+011 days)
    Half-Life from Model Lake : 1.793E+014  hours   (7.472E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       9.04e-007       1.13         1000       
   Water     22.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.0903          8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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