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Search term: MF = 'C_{15}H_{19}NO_{8}'
ChemSpider 2D Image | Dimethyl [1-(3,4-dimethoxyphenyl)-2-nitroethyl]malonate | C15H19NO8

Dimethyl [1-(3,4-dimethoxyphenyl)-2-nitroethyl]malonate

  • Molecular FormulaC15H19NO8
  • Average mass341.313 Da
  • Monoisotopic mass341.111053 Da
  • ChemSpider ID2376809

More details:

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

[1-(3,4-Diméthoxyphényl)-2-nitroéthyl]malonate de diméthyle [French] [ACD/IUPAC Name]
2-[1-(3,4-Dimethoxy-phenyl)-2-nitro-ethyl]-malonic acid dimethyl ester
Dimethyl [1-(3,4-dimethoxyphenyl)-2-nitroethyl]malonate [ACD/IUPAC Name]
Dimethyl-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]-, dimethyl ester [ACD/Index Name]
6577-77-1 [RN]
AC1MK2OV
AGN-PC-0KA9EB
CHEMBL1429601
dimethyl [1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00933869 [DBID]
MLS000568339 [DBID]
SMR000176348 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 470.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 189.1±30.7 °C
    Index of Refraction: 1.510
    Molar Refractivity: 81.9±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): 1.86
    ACD/BCF (pH 5.5): 15.21
    ACD/KOC (pH 5.5): 243.88
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 10.84
    ACD/KOC (pH 7.4): 173.85
    Polar Surface Area: 117 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 273.7±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-006  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  252.3
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  146.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.887E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -11.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2519
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5342  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8989  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7899
   Biowin6 (MITI Non-Linear Model):   0.7756
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7100
 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):  0.00171 Pa (1.28E-005 mm Hg)
  Log Koa (Koawin est  ): 12.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00176 
       Octanol/air (Koa) model:  0.857 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0597 
       Mackay model           :  0.123 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.9184 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  138.8
      Log Koc:  2.142 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.881E-005  L/mol-sec
  Kb Half-Life at pH 8:     319.199  years  
  Kb Half-Life at pH 7:    3191.994  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.249 (BCF = 1.774)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.09E+009  hours   (3.787E+008 days)
    Half-Life from Model Lake : 9.916E+010  hours   (4.132E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.58e-006       5.47         1000       
   Water     37.6            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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