ChemSpider 2D Image | 5-Phenyl-7-(2-thienyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine | C14H13N5S

5-Phenyl-7-(2-thienyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

  • Molecular FormulaC14H13N5S
  • Average mass283.352 Da
  • Monoisotopic mass283.089172 Da
  • ChemSpider ID4696521

More details:

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

5-Phenyl-7-(2-thienyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
5-Phenyl-7-(2-thienyl)-1,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
5-Phényl-7-(2-thiényl)-1,5,6,7-tétrahydrotétrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Tetrazolo[1,5-a]pyrimidine, 1,5,6,7-tetrahydro-5-phenyl-7-(2-thienyl)- [ACD/Index Name]
5-phenyl-7-(thiophen-2-yl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
5-phenyl-7-thien-2-yl-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
5-Phenyl-7-thiophen-2-yl-4,5,6,7-tetrahydro-tetrazolo[1,5-a]pyrimidine

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

ChemDiv3_003634 [DBID]
MLS000042987 [DBID]
SMR000019414 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 421.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 208.9±31.5 °C
Index of Refraction: 1.806
Molar Refractivity: 80.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 34.21
ACD/KOC (pH 5.5): 371.14
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.84
ACD/KOC (pH 7.4): 649.23
Polar Surface Area: 81 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 67.1±7.0 dyne/cm
Molar Volume: 188.1±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-009  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  13.4
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1137.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.514E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -10.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7407
   Biowin2 (Non-Linear Model)     :   0.6866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5950  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4378
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2370
 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):  2.61E-005 Pa (1.96E-007 mm Hg)
  Log Koa (Koawin est  ): 14.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  56.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.806 
       Mackay model           :  0.902 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.2265 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.104 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.166E+004
      Log Koc:  4.620 

 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 = 2.057 (BCF = 114.1)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.439E+009  hours   (1.016E+008 days)
    Half-Life from Model Lake : 2.661E+010  hours   (1.109E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       2.06e-005       2.21         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.01            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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