Found 32 results

Search term: MF = 'C_{20}H_{26}NO_{4}P'
ChemSpider 2D Image | N-[(4,5-Dimethyl-2-oxido-1,3,2-dioxaphospholan-2-yl)(4-ethoxyphenyl)methyl]-4-methylaniline | C20H26NO4P

N-[(4,5-Dimethyl-2-oxido-1,3,2-dioxaphospholan-2-yl)(4-ethoxyphenyl)methyl]-4-methylaniline

  • Molecular FormulaC20H26NO4P
  • Average mass375.398 Da
  • Monoisotopic mass375.159943 Da
  • ChemSpider ID536603

More details:

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

1,3,2-Dioxaphospholane-2-methanamine, α-(4-ethoxyphenyl)-4,5-dimethyl-N-(4-methylphenyl)-, 2-oxide [ACD/Index Name]
N-[(4,5-Dimethyl-2-oxido-1,3,2-dioxaphospholan-2-yl)(4-ethoxyphenyl)methyl]-4-methylanilin [German] [ACD/IUPAC Name]
N-[(4,5-Dimethyl-2-oxido-1,3,2-dioxaphospholan-2-yl)(4-ethoxyphenyl)methyl]-4-methylaniline [ACD/IUPAC Name]
N-[(4,5-Diméthyl-2-oxydo-1,3,2-dioxaphospholan-2-yl)(4-éthoxyphényl)méthyl]-4-méthylaniline [French] [ACD/IUPAC Name]
1,3,2-Dioxaphospholane, 2-(4-ethoxyphenyl)(4-methylphenylamino)methyl-4,5-dimethyl-, 2-oxide
2-{(4-ethoxyphenyl)[(4-methylphenyl)amino]methyl}-4,5-dimethyl-1,3,2-dioxaphos pholan-2-one
2-{(4-ethoxyphenyl)[(4-methylphenyl)amino]methyl}-4,5-dimethyl-1,3,2-dioxaphospholan-2-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 519.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.2±30.1 °C
Index of Refraction: 1.562
Molar Refractivity: 102.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 288.36
ACD/KOC (pH 5.5): 2002.60
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 290.29
ACD/KOC (pH 7.4): 2016.00
Polar Surface Area: 67 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 46.0±5.0 dyne/cm
Molar Volume: 314.7±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-008  (Modified Grain method)
    Subcooled liquid VP: 1.59E-007 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):  5.617
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.85E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.368E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -10.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5217
   Biowin2 (Non-Linear Model)     :   0.1972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1016  (months      )
   Biowin4 (Primary Survey Model) :   3.2063  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1942
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4997
 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):  2.12E-005 Pa (1.59E-007 mm Hg)
  Log Koa (Koawin est  ): 14.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  37.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.836 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.4698 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.776 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  629.5
      Log Koc:  2.799 

 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 = 1.904 (BCF = 80.17)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.946E+009  hours   (1.228E+008 days)
    Half-Life from Model Lake : 3.214E+010  hours   (1.339E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       1.21e-005       1.55         1000       
   Water     9.44            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.601           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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