ChemSpider 2D Image | Isobutyl [4-(dimethylamino)phenyl][hydroxy(3,4,5-trimethoxyphenyl)methyl]phosphinate | C22H32NO6P

Isobutyl [4-(dimethylamino)phenyl][hydroxy(3,4,5-trimethoxyphenyl)methyl]phosphinate

  • Molecular FormulaC22H32NO6P
  • Average mass437.466 Da
  • Monoisotopic mass437.196716 Da
  • ChemSpider ID3064078

More details:

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

[4-(Diméthylamino)phényl][hydroxy(3,4,5-triméthoxyphényl)méthyl]phosphinate d'isobutyle [French] [ACD/IUPAC Name]
Isobutyl [4-(dimethylamino)phenyl][hydroxy(3,4,5-trimethoxyphenyl)methyl]phosphinate [ACD/IUPAC Name]
Isobutyl-[4-(dimethylamino)phenyl][hydroxy(3,4,5-trimethoxyphenyl)methyl]phosphinat [German] [ACD/IUPAC Name]
Phosphinic acid, P-[4-(dimethylamino)phenyl]-P-[hydroxy(3,4,5-trimethoxyphenyl)methyl]-, 2-methylpropyl ester [ACD/Index Name]
[[4-(dimethylamino)phenyl]-(2-methylpropoxy)phosphoryl]-(3,4,5-trimethoxyphenyl)methanol
2-methylpropyl [4-(dimethylamino)phenyl][hydroxy(3,4,5-trimethoxyphenyl)methyl]phosphinate
578762-41-1 [RN]
AC1MYVWV
AGN-PC-05W1OP
AKOS022099157
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 560.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 292.5±32.9 °C
Index of Refraction: 1.550
Molar Refractivity: 116.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.58
ACD/KOC (pH 5.5): 510.16
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.60
ACD/KOC (pH 7.4): 510.45
Polar Surface Area: 87 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 366.4±5.0 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) =  1.91

 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):  1.78E-010  (Modified Grain method)
    Subcooled liquid VP: 7.58E-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):  42.16
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3434.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.430E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -15.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8885
   Biowin2 (Non-Linear Model)     :   0.9196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9632  (months      )
   Biowin4 (Primary Survey Model) :   3.2894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1138
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8083
 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):  1.01E-007 Pa (7.58E-010 mm Hg)
  Log Koa (Koawin est  ): 17.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.7 
       Octanol/air (Koa) model:  1.34E+005 
   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 = 238.2200 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 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    :  28.15
      Log Koc:  1.449 

 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 = 0.117 (BCF = 1.31)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.364E+014  hours   (1.402E+013 days)
    Half-Life from Model Lake :  3.67E+015  hours   (1.529E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       3.14e-008       1.08         1000       
   Water     25.1            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.81e+003 hr

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