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ChemSpider 2D Image | Heptyl 2-nitrophenyl methylphosphonate | C14H22NO5P

Heptyl 2-nitrophenyl methylphosphonate

  • Molecular FormulaC14H22NO5P
  • Average mass315.302 Da
  • Monoisotopic mass315.123566 Da
  • ChemSpider ID4955720

More details:






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

Heptyl 2-nitrophenyl methylphosphonate [ACD/IUPAC Name]
Heptyl-2-nitrophenyl-methylphosphonat [German] [ACD/IUPAC Name]
Méthylphosphonate d'heptyle et de 2-nitrophényle [French] [ACD/IUPAC Name]
Phosphonic acid, methyl-, heptyl 2-nitrophenyl ester
Phosphonic acid, P-methyl-, heptyl 2-nitrophenyl ester [ACD/Index Name]
56402-39-2 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 415.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 205.2±26.5 °C
Index of Refraction: 1.505
Molar Refractivity: 80.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 515.38
ACD/KOC (pH 5.5): 3040.49
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 515.38
ACD/KOC (pH 7.4): 3040.49
Polar Surface Area: 91 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 271.3±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-006  (Modified Grain method)
    Subcooled liquid VP: 4.9E-006 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):  1.734
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.951 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 :   9.97E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.230E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -6.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4008
   Biowin2 (Non-Linear Model)     :   0.1059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6311  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0833
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0806
 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):  0.000653 Pa (4.9E-006 mm Hg)
  Log Koa (Koawin est  ): 10.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00459 
       Octanol/air (Koa) model:  0.00537 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.142 
       Mackay model           :  0.269 
       Octanol/air (Koa) model:  0.301 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1068 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.126 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  256.9
      Log Koc:  2.410 

 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 = 2.339 (BCF = 218.1)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  9.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.043E+005  hours   (4345 days)
    Half-Life from Model Lake : 1.138E+006  hours   (4.741E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.0654          8.25         1000       
   Water     12.3            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  2.57            8.1e+003     0          
     Persistence Time: 1.64e+003 hr




                    

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