ChemSpider 2D Image | 6-Isopropyl 2-methyl 3-hydroxy-5-methyl-2'-nitro-2,6-biphenyldicarboxylate | C19H19NO7

6-Isopropyl 2-methyl 3-hydroxy-5-methyl-2'-nitro-2,6-biphenyldicarboxylate

  • Molecular FormulaC19H19NO7
  • Average mass373.357 Da
  • Monoisotopic mass373.116150 Da
  • ChemSpider ID169540

More details:

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

[1,1'-Biphenyl]-2,6-dicarboxylic acid, 3-hydroxy-5-methyl-2'-nitro-, 2-methyl 6-(1-methylethyl) ester [ACD/Index Name]
127975-78-4 [RN]
3-Hydroxy-5-méthyl-2'-nitro-2,6-biphényldicarboxylate de 6-isopropyle et de 2-méthyle [French] [ACD/IUPAC Name]
6-(1-Methylethyl) 2-methyl 3-hydroxy-5-methyl-2'-nitro-(1,1'-biphenyl)-2,6-dicarboxylate
6-Isopropyl 2-methyl 3-hydroxy-5-methyl-2'-nitro-2,6-biphenyldicarboxylate [ACD/IUPAC Name]
6-Isopropyl-2-methyl-3-hydroxy-5-methyl-2'-nitro-2,6-biphenyldicarboxylat [German] [ACD/IUPAC Name]
14992-59-7 [RN]
6-Isopropyl 2-methyl 3-hydroxy-5-methyl-2'-nitro-[1,1'-biphenyl]-2,6-dicarboxylate

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

FR 75513 [DBID]
FR-75513 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 523.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 270.4±30.1 °C
Index of Refraction: 1.582
Molar Refractivity: 96.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2240.44
ACD/KOC (pH 5.5): 8694.33
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1677.90
ACD/KOC (pH 7.4): 6511.31
Polar Surface Area: 119 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 290.4±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-010  (Modified Grain method)
    Subcooled liquid VP: 9.14E-009 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):  0.1456
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-011  atm-m3/mole
   Group Method:   1.69E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.251E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -9.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7836
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4664  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6298  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1986
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2070
 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):  1.22E-006 Pa (9.14E-009 mm Hg)
  Log Koa (Koawin est  ): 14.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46 
       Octanol/air (Koa) model:  105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.9707 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.472 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.312E+004
      Log Koc:  4.118 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.121E-002  L/mol-sec
  Kb Half-Life at pH 8:     131.060  days   
  Kb Half-Life at pH 7:       3.588  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.517 (BCF = 3288)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.539E+007  hours   (2.725E+006 days)
    Half-Life from Model Lake : 7.134E+008  hours   (2.972E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.0102          6.94         1000       
   Water     5.68            900          1000       
   Soil      59.4            1.8e+003     1000       
   Sediment  34.9            8.1e+003     0          
     Persistence Time: 2.65e+003 hr

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