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Search term: 610-22-0 (Found by approved synonym)
ChemSpider 2D Image | Dimethyl 4-nitrophthalate | C10H9NO6

Dimethyl 4-nitrophthalate

  • Molecular FormulaC10H9NO6
  • Average mass239.182 Da
  • Monoisotopic mass239.042984 Da
  • ChemSpider ID62336

More details:

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

1,2-Benzenedicarboxylic acid, 4-nitro-, dimethyl ester [ACD/Index Name]
210-212-7 [EINECS]
4-Nitrophtalate de diméthyle [French] [ACD/IUPAC Name]
5-Nitroisophthyl acid dimethyl ester
610-22-0 [RN]
Dimethyl 4-nitrophthalate [ACD/IUPAC Name]
Dimethyl-4-nitrophthalat [German] [ACD/IUPAC Name]
MFCD00017191 [MDL number]
Phthalic acid, 4-nitro-, dimethyl ester
[610-22-0] [RN]
More...

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

367486_ALDRICH [DBID]
73784_FLUKA [DBID]
AI3-09347 [DBID]
CCRIS 4693 [DBID]
NSC 9410 [DBID]
NSC9410 [DBID]
ZINC00499735 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 314.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 153.8±25.7 °C
Index of Refraction: 1.549
Molar Refractivity: 56.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.31
ACD/KOC (pH 5.5): 197.51
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.31
ACD/KOC (pH 7.4): 197.51
Polar Surface Area: 98 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 177.1±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000187  (Modified Grain method)
    Subcooled liquid VP: 0.000581 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):  600.6
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.82E-010  atm-m3/mole
   Group Method:   5.11E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.799E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -7.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6770
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7814  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8522  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5259
   Biowin6 (MITI Non-Linear Model):   0.1837
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5203
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0775 Pa (0.000581 mm Hg)
  Log Koa (Koawin est  ): 8.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E-005 
       Octanol/air (Koa) model:  0.000206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0014 
       Mackay model           :  0.00309 
       Octanol/air (Koa) model:  0.0162 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4525 E-12 cm3/molecule-sec
      Half-Life =    23.637 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.77
      Log Koc:  1.631 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.169E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.532  days   
  Kb Half-Life at pH 7:      25.318  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.440 (BCF = 2.757)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.772E+006  hours   (7.383E+004 days)
    Half-Life from Model Lake : 1.933E+007  hours   (8.055E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0107          567          1000       
   Water     29.4            360          1000       
   Soil      70.5            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 649 hr

Click to predict properties on the Chemicalize site


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