ChemSpider 2D Image | N-(6-Acetyl-1,3-benzodioxol-5-yl)-3-(1H-tetrazol-1-yl)propanamide | C13H13N5O4

N-(6-Acetyl-1,3-benzodioxol-5-yl)-3-(1H-tetrazol-1-yl)propanamide

  • Molecular FormulaC13H13N5O4
  • Average mass303.273 Da
  • Monoisotopic mass303.096741 Da
  • ChemSpider ID4458596

More details:






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

1H-Tetrazole-1-propanamide, N-(6-acetyl-1,3-benzodioxol-5-yl)- [ACD/Index Name]
N-(6-Acetyl-1,3-benzodioxol-5-yl)-3-(1H-tetrazol-1-yl)propanamid [German] [ACD/IUPAC Name]
N-(6-Acetyl-1,3-benzodioxol-5-yl)-3-(1H-tetrazol-1-yl)propanamide [ACD/IUPAC Name]
N-(6-Acétyl-1,3-benzodioxol-5-yl)-3-(1H-tétrazol-1-yl)propanamide [French] [ACD/IUPAC Name]
728025-11-4 [RN]
N-(6-acetyl(2H-benzo[3,4-d]1,3-dioxolen-5-yl))-3-(1,2,3,4-tetraazolyl)propanamide
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(tetrazol-1-yl)propanamide
N-(6-Acetyl-benzo[1,3]dioxol-5-yl)-3-tetrazol-1-yl-propionamide

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

A3855/0163702 [DBID]
ZINC04727241 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.710
Molar Refractivity: 75.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 0.59
ACD/BCF (pH 5.5): 1.66
ACD/KOC (pH 5.5): 50.05
ACD/LogD (pH 7.4): 0.59
ACD/BCF (pH 7.4): 1.66
ACD/KOC (pH 7.4): 50.05
Polar Surface Area: 108 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 65.0±7.0 dyne/cm
Molar Volume: 192.7±7.0 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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-010  (Modified Grain method)
    Subcooled liquid VP: 2.59E-008 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):  369.3
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42316 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.799E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -15.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0840
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3360  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7476  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5883
   Biowin6 (MITI Non-Linear Model):   0.4038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2015
 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):  3.45E-006 Pa (2.59E-008 mm Hg)
  Log Koa (Koawin est  ): 16.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.869 
       Octanol/air (Koa) model:  3.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.8732 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.117 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  142.6
      Log Koc:  2.154 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.321E+014  hours   (1.384E+013 days)
    Half-Life from Model Lake : 3.623E+015  hours   (1.51E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.08e-009       2.23         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr




                    

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