ChemSpider 2D Image | 2-Chloro-5-pentylpyrimidine | C9H13ClN2

2-Chloro-5-pentylpyrimidine

  • Molecular FormulaC9H13ClN2
  • Average mass184.666 Da
  • Monoisotopic mass184.076721 Da
  • ChemSpider ID13522352

More details:

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

154466-62-3 [RN]
2-Chlor-5-pentylpyrimidin [German] [ACD/IUPAC Name]
2-Chloro-5-n-pentylpyrimidine
2-Chloro-5-pentylpyrimidine [ACD/IUPAC Name]
2-Chloro-5-pentylpyrimidine [French] [ACD/IUPAC Name]
MFCD04038093 [MDL number]
Pyrimidine, 2-chloro-5-pentyl- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 293.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 159.4±4.3 °C
Index of Refraction: 1.509
Molar Refractivity: 50.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 139.76
ACD/KOC (pH 5.5): 1194.71
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 139.76
ACD/KOC (pH 7.4): 1194.71
Polar Surface Area: 26 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 170.2±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0087  (Modified Grain method)
    Subcooled liquid VP: 0.0184 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):  118.5
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  154.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.41E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.784E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -3.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6403
   Biowin2 (Non-Linear Model)     :   0.6882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8080  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2783
   Biowin6 (MITI Non-Linear Model):   0.1678
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1982
 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):  2.45 Pa (0.0184 mm Hg)
  Log Koa (Koawin est  ): 6.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-006 
       Octanol/air (Koa) model:  1.02E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.42E-005 
       Mackay model           :  9.78E-005 
       Octanol/air (Koa) model:  8.17E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4579 E-12 cm3/molecule-sec
      Half-Life =     1.960 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  570.3
      Log Koc:  2.756 

 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 = 1.684 (BCF = 48.33)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.41E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      108.8  hours   (4.532 days)
    Half-Life from Model Lake :       1300  hours   (54.18 days)

 Removal In Wastewater Treatment:
    Total removal:               7.01  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.49  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.84            47           1000       
   Water     24.4            360          1000       
   Soil      72.2            720          1000       
   Sediment  0.493           3.24e+003    0          
     Persistence Time: 473 hr

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