ChemSpider 2D Image | YQ9410000 | C4H3ClN2O2

YQ9410000

  • Molecular FormulaC4H3ClN2O2
  • Average mass146.532 Da
  • Monoisotopic mass145.988312 Da
  • ChemSpider ID14985

More details:






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

1820-81-1 [RN]
2,4(1H,3H)-Pyrimidinedione, 5-chloro- [ACD/Index Name]
217-339-7 [EINECS]
5-Chlor-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
5-Chloro-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
5-Chloro-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
5-Chloro-2,4-dihydroxypyrimidine
5-Chloropyrimidine-2,4(1H,3H)-dione
5-Chloropyrimidine-2,4-diol
5-Chlorouracil
More...

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

7LQ4V03RNY [DBID]
224588_ALDRICH [DBID]
AI3-26560 [DBID]
AIDS081812 [DBID]
AIDS-081812 [DBID]
CCRIS 4693 [DBID]
NCI60_002298 [DBID]
NSC 28172 [DBID]
NSC28172 [DBID]
UNII:7LQ4V03RNY [DBID]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.587
Molar Refractivity: 30.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.52
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.70
ACD/LogD (pH 7.4): -1.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.93
Polar Surface Area: 58 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 90.9±5.0 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) =  -0.37
    Log Kow (Exper. database match) =  -0.35
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97E-007  (Modified Grain method)
    MP  (exp database):  > 300 deg C
    Subcooled liquid VP: 2.07E-005 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):  7657
       log Kow used: -0.35 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6279.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.259E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.35  (exp database)
  Log Kaw used:  -8.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5664
   Biowin2 (Non-Linear Model)     :   0.2840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7022  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2835
   Biowin6 (MITI Non-Linear Model):   0.0899
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7479
 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):  0.00276 Pa (2.07E-005 mm Hg)
  Log Koa (Koawin est  ): 8.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  4.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0378 
       Mackay model           :  0.08 
       Octanol/air (Koa) model:  0.00342 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8323 E-12 cm3/molecule-sec
      Half-Life =     1.834 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.007 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.025025 E-17 cm3/molecule-sec
      Half-Life =    45.794 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0589 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.427
      Log Koc:  0.926 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.35 (expkow database)

 Volatilization from Water:
    Henry LC:  6.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.136E+007  hours   (4.732E+005 days)
    Half-Life from Model Lake : 1.239E+008  hours   (5.163E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000914        42.3         1000       
   Water     46.2            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr




                    

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