ChemSpider 2D Image | 3,5-Dimethyl-4-nitrophenyl dimethyl phosphate | C10H14NO6P

3,5-Dimethyl-4-nitrophenyl dimethyl phosphate

  • Molecular FormulaC10H14NO6P
  • Average mass275.195 Da
  • Monoisotopic mass275.055878 Da
  • ChemSpider ID2302920

More details:

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

3,5-Dimethyl-4-nitrophenyl dimethyl phosphate [ACD/IUPAC Name]
3,5-Dimethyl-4-nitrophenyl-dimethylphosphat [German] [ACD/IUPAC Name]
Phosphate de 3,5-diméthyl-4-nitrophényle et de diméthyle [French] [ACD/IUPAC Name]
Phosphoric acid, 3,5-dimethyl-4-nitrophenyl dimethyl ester [ACD/Index Name]
50590-06-2 [RN]
Dimethyl 3,5-dimethyl-4-nitrophenyl phosphate
Phosphoric acid 3,5-dimethyl-4-nitro-phenyl ester dimethyl ester
Phosphoric acid, dimethyl 3,5-dimethyl-4-nitrophenyl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 345.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 162.5±27.9 °C
Index of Refraction: 1.519
Molar Refractivity: 64.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.35
ACD/KOC (pH 5.5): 390.97
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.35
ACD/KOC (pH 7.4): 390.97
Polar Surface Area: 100 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 211.2±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) =  2.08
    Log Kow (Exper. database match) =  2.57
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.39E-006  (Modified Grain method)
    Subcooled liquid VP: 3.33E-005 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):  44.4
       log Kow used: 2.57 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2090.1 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 :   4.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.658E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (exp database)
  Log Kaw used:  -7.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7348
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4255  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0393
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0555
 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):  0.00444 Pa (3.33E-005 mm Hg)
  Log Koa (Koawin est  ): 10.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000676 
       Octanol/air (Koa) model:  0.00504 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0238 
       Mackay model           :  0.0513 
       Octanol/air (Koa) model:  0.287 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9264 E-12 cm3/molecule-sec
      Half-Life =     1.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.379 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.71
      Log Koc:  1.540 

 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 = 0.499 (BCF = 3.154)
       log Kow used: 2.57 (expkow database)

 Volatilization from Water:
    Henry LC:  4.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.192E+006  hours   (9.135E+004 days)
    Half-Life from Model Lake : 2.392E+007  hours   (9.966E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.00369         28.8         1000       
   Water     15.4            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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