ChemSpider 2D Image | {1-Hydroxy-3-[methyl(4-phenylbutyl)amino]-1,1-propanediyl}bis(phosphonic acid) | C14H25NO7P2

{1-Hydroxy-3-[methyl(4-phenylbutyl)amino]-1,1-propanediyl}bis(phosphonic acid)

  • Molecular FormulaC14H25NO7P2
  • Average mass381.298 Da
  • Monoisotopic mass381.110626 Da
  • ChemSpider ID359651

More details:

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

{1-Hydroxy-3-[methyl(4-phenylbutyl)amino]-1,1-propandiyl}bis(phosphonsäure) [German] [ACD/IUPAC Name]
{1-Hydroxy-3-[methyl(4-phenylbutyl)amino]-1,1-propanediyl}bis(phosphonic acid) [ACD/IUPAC Name]
{1-HYDROXY-3-[METHYL(4-PHENYLBUTYL)AMINO]PROPANE-1,1-DIYL}BIS(PHOSPHONIC ACID)
Acide {1-hydroxy-3-[méthyl(4-phénylbutyl)amino]-1,1-propanediyl}bis(phosphonique) [French] [ACD/IUPAC Name]
Phosphonic acid, [1-hydroxy-3-[methyl(4-phenylbutyl)amino]propylidene]bis- [ACD/Index Name]
{1-hydroxy-3-[methyl-(4-phenyl-butyl)-amino]-1-phosphono-propyl}-phosphonic acid
129951-00-4 [RN]
1-HYDROXY-3-[METHYL(4-PHENYLBUTYL)AMINO]-1-PHOSPHONOPROPYLPHOSPHONIC ACID
bisphosphonate, 39
GG3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC724490 [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: 675.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 362.4±34.3 °C
Index of Refraction: 1.586
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 0.41
ACD/LogD (pH 5.5): -4.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 158 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 72.4±3.0 dyne/cm
Molar Volume: 264.4±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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):  693.7
       log Kow used: 2.07 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.490E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -27.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3596
   Biowin2 (Non-Linear Model)     :   0.0184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8368  (months      )
   Biowin4 (Primary Survey Model) :   2.7925  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2066
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9034
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 29.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  5.78E+016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.5183 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.252 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    :  48.7
      Log Koc:  1.687 

 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 = 0.894 (BCF = 7.839)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.371E+025  hours   (3.905E+024 days)
    Half-Life from Model Lake : 1.022E+027  hours   (4.26E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       8.38e-019       2.5          1000       
   Water     21.7            1.44e+003    1000       
   Soil      78.2            2.88e+003    1000       
   Sediment  0.0934          1.3e+004     0          
     Persistence Time: 1.96e+003 hr

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