ChemSpider 2D Image | 5-Chloro-6-{[(2E)-2-imino-1-pyrrolidinyl]methyl}-2,4(1H,3H)-pyrimidinedione | C9H11ClN4O2

5-Chloro-6-{[(2E)-2-imino-1-pyrrolidinyl]methyl}-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC9H11ClN4O2
  • Average mass242.662 Da
  • Monoisotopic mass242.057053 Da
  • ChemSpider ID4883341

  • Double-bond stereo - Double-bond stereo

More details:

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

2,4(1H,3H)-Pyrimidinedione, 5-chloro-6-[[(2E)-2-imino-1-pyrrolidinyl]methyl]- [ACD/Index Name]
5-Chlor-6-{[(2E)-2-imino-1-pyrrolidinyl]methyl}-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
5-Chloro-6-{[(2E)-2-imino-1-pyrrolidinyl]methyl}-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
5-Chloro-6-{[(2E)-2-imino-1-pyrrolidinyl]méthyl}-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
5-CHLORO-6-(1-(2-IMINOPYRROLIDINYL) METHYL) URACIL
5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]pyrimidine-2,4(1H,3H)-dione

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.743
Molar Refractivity: 57.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.37
ACD/LogD (pH 5.5): -2.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 85 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 73.0±7.0 dyne/cm
Molar Volume: 141.4±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) =  -2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-010  (Modified Grain method)
    Subcooled liquid VP: 3.15E-008 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):  8.243e+004
       log Kow used: -2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2512.8 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 :   1.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.271E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.12  (KowWin est)
  Log Kaw used:  -13.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5206
   Biowin2 (Non-Linear Model)     :   0.0920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4897  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0999
   Biowin6 (MITI Non-Linear Model):   0.0183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4874
 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):  4.2E-006 Pa (3.15E-008 mm Hg)
  Log Koa (Koawin est  ): 11.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.714 
       Octanol/air (Koa) model:  0.0403 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.763 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.1837 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.423 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162663 E-17 cm3/molecule-sec
      Half-Life =     7.045 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  223.2
      Log Koc:  2.349 

 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: -2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.071E+011  hours   (3.363E+010 days)
    Half-Life from Model Lake : 8.805E+012  hours   (3.669E+011 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       6.38e-007       2.8          1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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