ChemSpider 2D Image | 1,3-diphenyl-2-pyrazoline | C15H14N2

1,3-diphenyl-2-pyrazoline

  • Molecular FormulaC15H14N2
  • Average mass222.285 Da
  • Monoisotopic mass222.115692 Da
  • ChemSpider ID267166

More details:

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

1,3-diphenyl-2-pyrazoline
1,3-Diphenyl-4,5-dihydro-1H-pyrazol [German] [ACD/IUPAC Name]
1,3-Diphenyl-4,5-dihydro-1H-pyrazole [ACD/IUPAC Name]
1,3-Diphényl-4,5-dihydro-1H-pyrazole [French] [ACD/IUPAC Name]
1H-Pyrazole, 4,5-dihydro-1,3-diphenyl- [ACD/Index Name]
2538-52-5 [RN]
2-Pyrazoline, 1,3-diphenyl-
MFCD00227575 [MDL number]
1, 3-Diphenylpyrazoline
1,3-Diphenyl-δ(sup2)-pyrazoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0944/0044214 [DBID]
AE-848/30721014 [DBID]
AIDS132054 [DBID]
AIDS-132054 [DBID]
BAS 00363868 [DBID]
NSC186211 [DBID]
NSC625226 [DBID]
ZINC04142401 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 351.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 166.6±23.2 °C
Index of Refraction: 1.613
Molar Refractivity: 71.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 215.92
ACD/KOC (pH 5.5): 1631.14
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 215.92
ACD/KOC (pH 7.4): 1631.17
Polar Surface Area: 16 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 43.2±7.0 dyne/cm
Molar Volume: 204.0±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000164 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):  2.698
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2381 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.081E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -3.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8979
   Biowin2 (Non-Linear Model)     :   0.9692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7520  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1725
   Biowin6 (MITI Non-Linear Model):   0.0982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0781
 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):  0.0219 Pa (0.000164 mm Hg)
  Log Koa (Koawin est  ): 8.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  7.52E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00493 
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.00598 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4544 E-12 cm3/molecule-sec
      Half-Life =     0.437 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00789 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.607E+004
      Log Koc:  4.206 

 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 = 2.991 (BCF = 979.5)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      178.6  hours   (7.441 days)
    Half-Life from Model Lake :       2073  hours   (86.38 days)

 Removal In Wastewater Treatment:
    Total removal:              69.99  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.29  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.815           10.5         1000       
   Water     19.9            360          1000       
   Soil      64.9            720          1000       
   Sediment  14.4            3.24e+003    0          
     Persistence Time: 538 hr

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