ChemSpider 2D Image | 1-(3,4-Dichlorophenyl)-2-(1-isopropyl-4,5-dioxo-4,5-dihydro-1H-imidazol-2-yl)guanidine | C13H13Cl2N5O2

1-(3,4-Dichlorophenyl)-2-(1-isopropyl-4,5-dioxo-4,5-dihydro-1H-imidazol-2-yl)guanidine

  • Molecular FormulaC13H13Cl2N5O2
  • Average mass342.181 Da
  • Monoisotopic mass341.044617 Da
  • ChemSpider ID4589382

More details:






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

1-(3,4-Dichlorophenyl)-2-(1-isopropyl-4,5-dioxo-4,5-dihydro-1H-imidazol-2-yl)guanidine [ACD/IUPAC Name]
1-(3,4-Dichlorophényl)-2-(1-isopropyl-4,5-dioxo-4,5-dihydro-1H-imidazol-2-yl)guanidine [French] [ACD/IUPAC Name]
1-(3,4-dichlorophenyl)-3-[4,5-dioxo-1-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]guanidine
1-(3,4-Dichlorphenyl)-2-(1-isopropyl-4,5-dioxo-4,5-dihydro-1H-imidazol-2-yl)guanidin [German] [ACD/IUPAC Name]
Guanidine, N-(3,4-dichlorophenyl)-N''-[4,5-dihydro-1-(1-methylethyl)-4,5-dioxo-1H-imidazol-2-yl]- [ACD/Index Name]
1-(3,4-Dichlorophenyl)-3-(1-isopropyl-4,5-dioxo-2-imidazolidinylidine)guanide
141407-20-7 [RN]
Guanidine, N-(3,4-dichlorophenyl)-N'-(4,5-dihydro-1-(1-methylethyl)-4,5-dioxo-1H-imidazol-2-yl)-
N-(3,4-Dichloro-phenyl)-N'-(1-isopropyl-4,5-dioxo-4,5-dihydro-1H-imidazol-2-yl)-guanidine

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

WR 182393 [DBID]
WR-182393 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 461.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.0±31.5 °C
Index of Refraction: 1.686
Molar Refractivity: 82.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.42
ACD/KOC (pH 5.5): 146.11
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.42
ACD/KOC (pH 7.4): 146.11
Polar Surface Area: 100 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 57.8±7.0 dyne/cm
Molar Volume: 218.1±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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.15E-011  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  1875
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12241 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.197E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -15.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1962
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8406  (months      )
   Biowin4 (Primary Survey Model) :   3.1204  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3498
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4254
 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):  1.48E-006 Pa (1.11E-008 mm Hg)
  Log Koa (Koawin est  ): 16.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03 
       Octanol/air (Koa) model:  4.52E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0501 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.419 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4181
      Log Koc:  3.621 

 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: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.781E+014  hours   (7.422E+012 days)
    Half-Life from Model Lake : 1.943E+015  hours   (8.097E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.94e-009       4.84         1000       
   Water     46.4            1.44e+003    1000       
   Soil      53.5            2.88e+003    1000       
   Sediment  0.0943          1.3e+004     0          
     Persistence Time: 1.23e+003 hr




                    

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