ChemSpider 2D Image | 1-(4-amidinophenyl)-3-(4-chlorophenyl)urea | C14H13ClN4O

1-(4-amidinophenyl)-3-(4-chlorophenyl)urea

  • Molecular FormulaC14H13ClN4O
  • Average mass288.732 Da
  • Monoisotopic mass288.077789 Da
  • ChemSpider ID1937

More details:

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

1-(4-amidinophenyl)-3-(4-chlorophenyl)urea
4-{[(4-Chlorophenyl)carbamoyl]amino}benzenecarboximidamide [ACD/IUPAC Name]
4-{[(4-Chlorophényl)carbamoyl]amino}benzènecarboximidamide [French] [ACD/IUPAC Name]
4-{[(4-Chlorphenyl)carbamoyl]amino}benzolcarboximidamid [German] [ACD/IUPAC Name]
Benzenecarboximidamide, 4-[[[(4-chlorophenyl)amino]carbonyl]amino]- [ACD/Index Name]
162021-00-3 [RN]
3-(4-carbamimidoylphenyl)-1-(4-chlorophenyl)urea
4-(3-(4-Chlorophenyl)ureido)benzimidamide
5-21-09-00007 [Beilstein]
643-62-9 [RN]
More...

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

AE-641/00183032 [DBID]
AI3-00868 [DBID]
BRN 0007104 [DBID]
CCRIS 3317 [DBID]
MLS000551242 [DBID]
NSC 408196 [DBID]
NSC138672 [DBID]
NSC408196 [DBID]
NSC7664 [DBID]
SMR000112235 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.656
Molar Refractivity: 77.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.31
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.32
Polar Surface Area: 91 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 55.1±7.0 dyne/cm
Molar Volume: 210.6±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-009  (Modified Grain method)
    Subcooled liquid VP: 1.21E-007 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):  135.2
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7606 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 :   2.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.749E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -13.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4277
   Biowin2 (Non-Linear Model)     :   0.0428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3545  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2658  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0749
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3296
 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):  1.61E-005 Pa (1.21E-007 mm Hg)
  Log Koa (Koawin est  ): 16.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.186 
       Octanol/air (Koa) model:  5.02E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.87 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.6301 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7474
      Log Koc:  3.874 

 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 = 1.124 (BCF = 13.32)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.553E+012  hours   (1.48E+011 days)
    Half-Life from Model Lake : 3.876E+013  hours   (1.615E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       2.57e-008       3.03         1000       
   Water     17.4            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

Click to predict properties on the Chemicalize site


Advertisement