ChemSpider 2D Image | 1-(2-AMIDINOPHENYL)-3-(PHENOXYPHENYL)UREA | C20H18N4O2

1-(2-AMIDINOPHENYL)-3-(PHENOXYPHENYL)UREA

  • Molecular FormulaC20H18N4O2
  • Average mass346.383 Da
  • Monoisotopic mass346.142975 Da
  • ChemSpider ID392470

More details:






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

1-(2-AMIDINOPHENYL)-3-(PHENOXYPHENYL)UREA
1-(4-amidinophenyl)-3-(4-phenoxyphenyl)urea
4-{[(4-Phenoxyphenyl)carbamoyl]amino}benzenecarboximidamide [ACD/IUPAC Name]
4-{[(4-Phénoxyphényl)carbamoyl]amino}benzènecarboximidamide [French] [ACD/IUPAC Name]
4-{[(4-Phenoxyphenyl)carbamoyl]amino}benzolcarboximidamid [German] [ACD/IUPAC Name]
Benzenecarboximidamide, 4-[[[(4-phenoxyphenyl)amino]carbonyl]amino]- [ACD/Index Name]
3-(4-carbamimidoylphenyl)-1-(4-phenoxyphenyl)urea
GP8

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

AIDS226290 [DBID]
AIDS-226290 [DBID]
T-705 & Guanosine [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.639
Molar Refractivity: 99.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 2.09
ACD/KOC (pH 5.5): 15.91
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 2.09
ACD/KOC (pH 7.4): 15.95
Polar Surface Area: 100 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 275.7±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-012  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  3.844
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12784 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.27E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.968E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -15.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8426
   Biowin2 (Non-Linear Model)     :   0.8945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3976  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4300  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0163
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0083
 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):  1.73E-007 Pa (1.3E-009 mm Hg)
  Log Koa (Koawin est  ): 19.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.3 
       Octanol/air (Koa) model:  4.38E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.7536 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.163E+004
      Log Koc:  4.855 

 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 = 2.211 (BCF = 162.7)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  8.27E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.318E+014  hours   (5.49E+012 days)
    Half-Life from Model Lake : 1.437E+015  hours   (5.989E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       6.51e-008       2.14         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.58            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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