ChemSpider 2D Image | UV9640000 | C10H8N2

UV9640000

  • Molecular FormulaC10H8N2
  • Average mass156.184 Da
  • Monoisotopic mass156.068741 Da
  • ChemSpider ID17868

More details:






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

222-345-8 [EINECS]
3438-48-0 [RN]
4-Phenylpyrimidin [German] [ACD/IUPAC Name]
4-Phenylpyrimidine [ACD/IUPAC Name]
4-Phénylpyrimidine [French] [ACD/IUPAC Name]
MFCD00006111 [MDL number]
Pyrimidine, 4-phenyl- [ACD/Index Name]
UV9640000
"PYRIMIDINE, 4-PHENYL-"
"PYRIMIDINE, 4-PHENYL-"|4-PHENYLPYRIMIDINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AC-907/25014265 [DBID]
BRN 0112781 [DBID]
CCRIS 4693 [DBID]
NSC 84249 [DBID]
NSC84249 [DBID]
P33801_ALDRICH [DBID]
ZINC00331735 [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: 296.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 140.1±5.1 °C
Index of Refraction: 1.581
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.10
ACD/KOC (pH 5.5): 207.36
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.10
ACD/KOC (pH 7.4): 207.39
Polar Surface Area: 26 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 141.2±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) =  1.70
    Log Kow (Exper. database match) =  1.92
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00205  (Modified Grain method)
    MP  (exp database):  54-58 deg C
    Subcooled liquid VP: 0.0038 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):  1633
       log Kow used: 1.92 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3995.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.580E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (exp database)
  Log Kaw used:  -5.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8013
   Biowin2 (Non-Linear Model)     :   0.9302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8760  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6273  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3132
   Biowin6 (MITI Non-Linear Model):   0.2646
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2908
 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):  0.507 Pa (0.0038 mm Hg)
  Log Koa (Koawin est  ): 6.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92E-006 
       Octanol/air (Koa) model:  2.23E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000214 
       Mackay model           :  0.000473 
       Octanol/air (Koa) model:  0.000178 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7869 E-12 cm3/molecule-sec
      Half-Life =     2.824 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.894 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  677.5
      Log Koc:  2.831 

 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 = 0.778 (BCF = 6.003)
       log Kow used: 1.92 (expkow database)

 Volatilization from Water:
    Henry LC:  2.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3268  hours   (136.2 days)
    Half-Life from Model Lake : 3.575E+004  hours   (1490 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.04            67.8         1000       
   Water     28.1            360          1000       
   Soil      69.7            720          1000       
   Sediment  0.0914          3.24e+003    0          
     Persistence Time: 524 hr




                    

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