ChemSpider 2D Image | N-(5-Amino-1-phenyl-1H-1,2,4-triazol-3-yl)acetamide | C10H11N5O

N-(5-Amino-1-phenyl-1H-1,2,4-triazol-3-yl)acetamide

  • Molecular FormulaC10H11N5O
  • Average mass217.227 Da
  • Monoisotopic mass217.096359 Da
  • ChemSpider ID627576

More details:






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

Acetamide, N-(5-amino-1-phenyl-1H-1,2,4-triazol-3-yl)- [ACD/Index Name]
N-(5-Amino-1-phenyl-1H-1,2,4-triazol-3-yl)acetamid [German] [ACD/IUPAC Name]
N-(5-Amino-1-phenyl-1H-1,2,4-triazol-3-yl)acetamide [ACD/IUPAC Name]
N-(5-Amino-1-phényl-1H-1,2,4-triazol-3-yl)acétamide [French] [ACD/IUPAC Name]
385397-51-3 [RN]
N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)acetamide
N-(5-Amino-1-phenyl-1,2-dihydro-[1,2,4]triazol-3-ylidene)-acetamide
N-(5-Amino-1-phenyl-1H-[1,2,4]triazol-3-yl)-acetamide
N-[(3Z)-5-amino-1-phenyl-1,2-dihydro-3H-1,2,4-triazol-3-ylidene]acetamide

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

BAS 04238286 [DBID]
ChemDiv2_004050 [DBID]
MLS000523702 [DBID]
SMR000122775 [DBID]
ZINC00118939 [DBID]
ZINC01300315 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.691
Molar Refractivity: 59.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.49
ACD/KOC (pH 5.5): 66.86
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.49
ACD/KOC (pH 7.4): 66.97
Polar Surface Area: 86 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 59.4±7.0 dyne/cm
Molar Volume: 154.7±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) =  0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-008  (Modified Grain method)
    Subcooled liquid VP: 8.08E-007 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):  945.4
       log Kow used: 0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1389e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.200E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -16.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7486
   Biowin2 (Non-Linear Model)     :   0.9247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5520  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0763
   Biowin6 (MITI Non-Linear Model):   0.0303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3481
 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):  0.000108 Pa (8.08E-007 mm Hg)
  Log Koa (Koawin est  ): 16.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0278 
       Octanol/air (Koa) model:  5.45E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.501 
       Mackay model           :  0.69 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5893 E-12 cm3/molecule-sec
      Half-Life =     2.980 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.759 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.596 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1290
      Log Koc:  3.111 

 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: 0.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.835E+014  hours   (1.598E+013 days)
    Half-Life from Model Lake : 4.184E+015  hours   (1.743E+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       7.32e-011       71.5         1000       
   Water     45.1            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 991 hr




                    

Click to predict properties on the Chemicalize site






Advertisement