ChemSpider 2D Image | 5-Carbamoyl-1H-imidazol-4-yl 1,3-benzodioxole-5-carboxylate | C12H9N3O5

5-Carbamoyl-1H-imidazol-4-yl 1,3-benzodioxole-5-carboxylate

  • Molecular FormulaC12H9N3O5
  • Average mass275.217 Da
  • Monoisotopic mass275.054230 Da
  • ChemSpider ID111472

More details:

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

1,3-Benzodioxole-5-carboxylate de 5-carbamoyl-1H-imidazol-4-yle [French] [ACD/IUPAC Name]
1,3-Benzodioxole-5-carboxylic acid, 5-(aminocarbonyl)-1H-imidazol-4-yl ester [ACD/Index Name]
5-Carbamoyl-1H-imidazol-4-yl 1,3-benzodioxole-5-carboxylate [ACD/IUPAC Name]
5-Carbamoyl-1H-imidazol-4-yl-1,3-benzodioxol-5-carboxylat [German] [ACD/IUPAC Name]
4-Carbamoyl-1H-imidazol-5-yl benzo[d][1,3]dioxole-5-carboxylate
5-carbamoyl-1h-imidazol-4-yl piperonylate
5-carbamoyl-1H-imidazol-4-yl-piperonylate
66148-63-8 [RN]

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

SL 1250 [DBID]
SL-1250 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 710.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.9±3.0 kJ/mol
Flash Point: 383.6±32.9 °C
Index of Refraction: 1.675
Molar Refractivity: 65.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 3.20
ACD/KOC (pH 5.5): 80.05
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.15
ACD/KOC (pH 7.4): 78.89
Polar Surface Area: 117 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 84.4±3.0 dyne/cm
Molar Volume: 174.3±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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-011  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  5671
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7758.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.429E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -15.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2647
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5607  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0393  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8068
   Biowin6 (MITI Non-Linear Model):   0.7816
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2944
 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):  3.01E-007 Pa (2.26E-009 mm Hg)
  Log Koa (Koawin est  ): 16.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96 
       Octanol/air (Koa) model:  5.11E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.2492 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.837 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.651E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.485  days   
  Kb Half-Life at pH 7:     104.853  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.275E+014  hours   (9.478E+012 days)
    Half-Life from Model Lake : 2.482E+015  hours   (1.034E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.51e-008       5.67         1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1e+003 hr

Click to predict properties on the Chemicalize site


Advertisement