ChemSpider 2D Image | Dimethyl aminoterephthalate | C10H11NO4

Dimethyl aminoterephthalate

  • Molecular FormulaC10H11NO4
  • Average mass209.199 Da
  • Monoisotopic mass209.068802 Da
  • ChemSpider ID71656

More details:

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

1,4-Benzenedicarboxylic acid, 2-amino-, 1,4-dimethyl ester
1,4-Benzenedicarboxylic acid, 2-amino-, dimethyl ester [ACD/Index Name]
1,4-dimethyl 2-aminobenzene-1,4-dicarboxylate
226-364-2 [EINECS]
2-Amino terephthalic acid dimethyl ester
2-Aminotéréphtalate de diméthyle [French] [ACD/IUPAC Name]
5372-81-6 [RN]
dimethyl 2-aminobenzene-1,4-dicarboxylate
Dimethyl 2-aminoterephthalate [ACD/IUPAC Name]
Dimethyl aminoterephthalate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

91SF4E6I9W [DBID]
MFCD00008427 [DBID]
205370_ALDRICH [DBID]
CCRIS 4693 [DBID]
MLS000039796 [DBID]
NSC 20561 [DBID]
NSC20561 [DBID]
SMR000035342 [DBID]
UNII:91SF4E6I9W [DBID]
ZINC00119878 [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: 345.6±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 172.6±18.7 °C
Index of Refraction: 1.558
Molar Refractivity: 54.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 33.88
ACD/KOC (pH 5.5): 433.22
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 33.88
ACD/KOC (pH 7.4): 433.25
Polar Surface Area: 79 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 167.5±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00119  (Modified Grain method)
    Subcooled liquid VP: 0.00133 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):  631.2
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.90E-011  atm-m3/mole
   Group Method:   2.50E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.190E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -8.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7626
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8823  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8954  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6450
   Biowin6 (MITI Non-Linear Model):   0.6345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4565
 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):  0.177 Pa (0.00133 mm Hg)
  Log Koa (Koawin est  ): 10.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E-005 
       Octanol/air (Koa) model:  0.00957 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000611 
       Mackay model           :  0.00135 
       Octanol/air (Koa) model:  0.434 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0845 E-12 cm3/molecule-sec
      Half-Life =     1.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.876 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.04
      Log Koc:  1.002 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.035E-001  L/mol-sec
  Kb Half-Life at pH 8:      26.433  days   
  Kb Half-Life at pH 7:     264.327  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.917 (BCF = 8.26)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.387E+007  hours   (1.411E+006 days)
    Half-Life from Model Lake : 3.695E+008  hours   (1.54E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.000474        31.8         1000       
   Water     21.7            360          1000       
   Soil      78.2            720          1000       
   Sediment  0.086           3.24e+003    0          
     Persistence Time: 720 hr

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