ChemSpider 2D Image | 1-[N'-Cyclopentyl-N-(4,6-dimethyl-2-pyrimidinyl)carbamimidoyl]-3-phenylurea | C19H24N6O

1-[N'-Cyclopentyl-N-(4,6-dimethyl-2-pyrimidinyl)carbamimidoyl]-3-phenylurea

  • Molecular FormulaC19H24N6O
  • Average mass352.434 Da
  • Monoisotopic mass352.201172 Da
  • ChemSpider ID4057990

More details:

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

1-[N'-Cyclopentyl-N-(4,6-dimethyl-2-pyrimidinyl)carbamimidoyl]-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-[N'-Cyclopentyl-N-(4,6-dimethyl-2-pyrimidinyl)carbamimidoyl]-3-phenylurea [ACD/IUPAC Name]
1-[N'-Cyclopentyl-N-(4,6-diméthyl-2-pyrimidinyl)carbamimidoyl]-3-phénylurée [French] [ACD/IUPAC Name]
N-{(1Z)-(cyclopentylamino)[(4,6-dimethylpyrimidin-2-yl)amino]methylene}-N'-phenylurea
Urea, N-[(Z)-(cyclopentylimino)[(4,6-dimethyl-2-pyrimidinyl)amino]methyl]-N'-phenyl- [ACD/Index Name]
1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-phenylurea
1-{(E)-(cyclopentylamino)[(4,6-dimethylpyrimidin-2-yl)amino]methylidene}-3-phenylurea
675142-47-9 [RN]
AC1NJK0Q
AGN-PC-0LIRWK
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-664/42580791 [DBID]
ZINC04568446 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.653
    Molar Refractivity: 101.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 330.77
    ACD/KOC (pH 5.5): 2207.81
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 323.75
    ACD/KOC (pH 7.4): 2160.93
    Polar Surface Area: 91 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 49.2±7.0 dyne/cm
    Molar Volume: 276.6±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-011  (Modified Grain method)
    Subcooled liquid VP: 7.76E-009 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):  0.6123
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.424 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.506E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -12.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5834
   Biowin2 (Non-Linear Model)     :   0.2789
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1577  (months      )
   Biowin4 (Primary Survey Model) :   3.0987  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2705
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9803
 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):  1.03E-006 Pa (7.76E-009 mm Hg)
  Log Koa (Koawin est  ): 17.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9 
       Octanol/air (Koa) model:  5.3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.7190 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.512E+004
      Log Koc:  4.400 

 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 = 2.898 (BCF = 790.4)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.074E+011  hours   (8.641E+009 days)
    Half-Life from Model Lake : 2.262E+012  hours   (9.427E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       3.82e-006       3.07         1000       
   Water     7.26            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  10.6            1.3e+004     0          
     Persistence Time: 3.2e+003 hr

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