ChemSpider 2D Image | 5-AMINO-1-BENZYL-1H-1,2,3-TRIAZOLE-4-CARBOXAMIDE | C10H11N5O

5-AMINO-1-BENZYL-1H-1,2,3-TRIAZOLE-4-CARBOXAMIDE

  • Molecular FormulaC10H11N5O
  • Average mass217.227 Da
  • Monoisotopic mass217.096359 Da
  • ChemSpider ID195972

More details:






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

1H-1,2,3-Triazole-4-carboxamide, 5-amino-1-(phenylmethyl)- [ACD/Index Name]
5-Amino-1-benzyl-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
5-Amino-1-benzyl-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
5-AMINO-1-BENZYL-1H-1,2,3-TRIAZOLE-4-CARBOXAMIDE [ACD/IUPAC Name]
(1H)-1,2,3-Triazole-4-carboxamide,5-amino-1-benzyl-
[4342-08-9]
09.08.4342
09/08/42
1H-[1,2,3]Triazole-4-carboxamide, 5-amino-1-(phenylmethyl)-
1H-[1,2,3]Triazole-4-carboxamide, 5-amino-1-benzyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS149340 [DBID]
AIDS-149340 [DBID]
BAS 05990954 [DBID]
CBDivE_002774 [DBID]
EU-0052734 [DBID]
NSC14769 [DBID]
NSC683622 [DBID]
TimTec1_001213 [DBID]
ZERO/001597 [DBID]
ZINC00126621 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 492.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.4±31.5 °C
Index of Refraction: 1.719
Molar Refractivity: 58.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.38
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.70
ACD/LogD (pH 7.4): 0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.70
Polar Surface Area: 100 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 68.3±7.0 dyne/cm
Molar Volume: 147.7±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) =  0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-008  (Modified Grain method)
    Subcooled liquid VP: 9.83E-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):  1325
       log Kow used: 0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9607e+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 :   3.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.703E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.14  (KowWin est)
  Log Kaw used:  -13.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.953
      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)    :   0.0202
   Biowin6 (MITI Non-Linear Model):   0.0263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2759
 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):  0.000131 Pa (9.83E-007 mm Hg)
  Log Koa (Koawin est  ): 13.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0229 
       Octanol/air (Koa) model:  22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.453 
       Mackay model           :  0.647 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8791 E-12 cm3/molecule-sec
      Half-Life =     1.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.290 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.55 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  538.1
      Log Koc:  2.731 

 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: 0.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.295E+012  hours   (9.563E+010 days)
    Half-Life from Model Lake : 2.504E+013  hours   (1.043E+012 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       1.1e-008        32.6         1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 985 hr




                    

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