ChemSpider 2D Image | N~1~-(4-Biphenylylmethyl)-1H-tetrazole-1,5-diamine | C14H14N6

N1-(4-Biphenylylmethyl)-1H-tetrazole-1,5-diamine

  • Molecular FormulaC14H14N6
  • Average mass266.301 Da
  • Monoisotopic mass266.127991 Da
  • ChemSpider ID3912803

More details:

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

1H-Tetrazole-1,5-diamine, N1-([1,1'-biphenyl]-4-ylmethyl)- [ACD/Index Name]
N1-(4-Biphenylylmethyl)-1H-tetrazol-1,5-diamin [German] [ACD/IUPAC Name]
N1-(4-Biphenylylmethyl)-1H-tetrazole-1,5-diamine [ACD/IUPAC Name]
N1-(4-Biphénylylméthyl)-1H-tétrazole-1,5-diamine [French] [ACD/IUPAC Name]
N-(5-amino-1H-tetraazol-1-yl)-N-([1,1'-biphenyl]-4-ylmethyl)amine
N1-(1,1'-biphenyl-4-ylmethyl)-1H-tetraazole-1,5-diamine
N1-(biphenyl-4-ylmethyl)-1H-tetrazole-1,5-diamine

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

AN-465/42766977 [DBID]
ZINC07601141 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 514.2±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 264.8±30.9 °C
Index of Refraction: 1.707
Molar Refractivity: 77.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.53
ACD/KOC (pH 5.5): 200.25
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.54
ACD/KOC (pH 7.4): 200.39
Polar Surface Area: 82 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 58.8±7.0 dyne/cm
Molar Volume: 198.9±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28E-009  (Modified Grain method)
    Subcooled liquid VP: 4.44E-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):  1948
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6529.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.489E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -12.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5151
   Biowin2 (Non-Linear Model)     :   0.2930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4977  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3600  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2195
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0898
 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):  5.92E-005 Pa (4.44E-007 mm Hg)
  Log Koa (Koawin est  ): 13.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0507 
       Octanol/air (Koa) model:  21.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.647 
       Mackay model           :  0.802 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7212 E-12 cm3/molecule-sec
      Half-Life =     0.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.909 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.724 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.854E+004
      Log Koc:  4.947 

 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 = 0.195 (BCF = 1.568)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.395E+011  hours   (9.978E+009 days)
    Half-Life from Model Lake : 2.612E+012  hours   (1.088E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.77e-007       11.8         1000       
   Water     38.6            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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