ChemSpider 2D Image | 1-(3-Phenyl-1H-1,2,4-triazol-5-yl)urea | C9H9N5O

1-(3-Phenyl-1H-1,2,4-triazol-5-yl)urea

  • Molecular FormulaC9H9N5O
  • Average mass203.201 Da
  • Monoisotopic mass203.080704 Da
  • ChemSpider ID192980

More details:






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

1-(3-Phenyl-1H-1,2,4-triazol-5-yl)harnstoff [German] [ACD/IUPAC Name]
1-(3-Phenyl-1H-1,2,4-triazol-5-yl)urea [ACD/IUPAC Name]
1-(3-Phényl-1H-1,2,4-triazol-5-yl)urée [French] [ACD/IUPAC Name]
6642-32-6 [RN]
N-(3-phenyl-1H-1,2,4-triazol-5-yl)urea
Urea, N-(3-phenyl-1H-1,2,4-triazol-5-yl)- [ACD/Index Name]
(3-phenyl-1H-1,2,4-triazol-5-yl)urea
(5-Phenyl-1,2,4-triazol-3-yl)urea
(5-phenyl-1H-1,2,4-triazol-3-yl)urea
3-Phenyl-5-ureido-1,2,4-triazole
More...

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

66H22ξ3IX [DBID]
C15383 [DBID]
NCGC00013091 [DBID]
NCI60_041793 [DBID]
NCIStruc1_000236 [DBID]
NCIStruc2_000270 [DBID]
NSC163498 [DBID]
NSC67820 [DBID]
NSC69198 [DBID]
NSC8179 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.711
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.78
ACD/KOC (pH 5.5): 72.39
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.75
ACD/KOC (pH 7.4): 71.62
Polar Surface Area: 97 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 82.8±3.0 dyne/cm
Molar Volume: 139.7±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-008  (Modified Grain method)
    Subcooled liquid VP: 7.78E-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):  6827
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.423E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.93  (KowWin est)
  Log Kaw used:  -12.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7789
   Biowin2 (Non-Linear Model)     :   0.8724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7721  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5595  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1487
   Biowin6 (MITI Non-Linear Model):   0.0607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  0.000104 Pa (7.78E-007 mm Hg)
  Log Koa (Koawin est  ): 13.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0289 
       Octanol/air (Koa) model:  11.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.511 
       Mackay model           :  0.698 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4873 E-12 cm3/molecule-sec
      Half-Life =     2.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.605 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  604.5
      Log Koc:  2.781 

 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: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.901E+011  hours   (7.921E+009 days)
    Half-Life from Model Lake : 2.074E+012  hours   (8.641E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.39e-007       57.2         1000       
   Water     35.1            360          1000       
   Soil      64.8            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 606 hr




                    

Click to predict properties on the Chemicalize site






Advertisement