Found 350 results

Search term: MF = 'C_{14}H_{11}ClN_{4}O_{4}'
ChemSpider 2D Image | 6-{[1-(2-Chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]amino}-2,4(1H,3H)-pyrimidinedione | C14H11ClN4O4

6-{[1-(2-Chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]amino}-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC14H11ClN4O4
  • Average mass334.715 Da
  • Monoisotopic mass334.046875 Da
  • ChemSpider ID3503627

More details:

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

2,4(1H,3H)-Pyrimidinedione, 6-[[1-(2-chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]amino]- [ACD/Index Name]
6-{[1-(2-Chlorophenyl)-2,5-dioxo-3-pyrrolidinyl]amino}-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-{[1-(2-Chlorophényl)-2,5-dioxo-3-pyrrolidinyl]amino}-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
6-{[1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]amino}pyrimidine-2,4(1H,3H)-dione
6-{[1-(2-Chlorphenyl)-2,5-dioxo-3-pyrrolidinyl]amino}-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
459789-69-6 [RN]
4842-30-2 [RN]
6-[[1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]-1H-pyrimidine-2,4-dione
6-[1-(2-Chloro-phenyl)-2,5-dioxo-pyrrolidin-3-ylamino]-1H-pyrimidine-2,4-dione

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.699
    Molar Refractivity: 79.5±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.20
    ACD/LogD (pH 5.5): 0.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 25.45
    ACD/LogD (pH 7.4): 0.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 24.89
    Polar Surface Area: 108 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 80.0±5.0 dyne/cm
    Molar Volume: 206.0±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) =  -1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-016  (Modified Grain method)
    Subcooled liquid VP: 3.84E-013 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):  4352
       log Kow used: -1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7910.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.340E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.25  (KowWin est)
  Log Kaw used:  -17.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5596
   Biowin2 (Non-Linear Model)     :   0.0660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2773  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2428  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1730
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0753
 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):  5.12E-011 Pa (3.84E-013 mm Hg)
  Log Koa (Koawin est  ): 15.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86E+004 
       Octanol/air (Koa) model:  1.58E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.0977 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.115 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.96
      Log Koc:  1.869 

 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: -1.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.005E+015  hours   (2.086E+014 days)
    Half-Life from Model Lake :  5.46E+016  hours   (2.275E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.57e-005       2.2          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


    Advertisement