ChemSpider 2D Image | KR-32570 | C13H12ClN3O3

KR-32570

  • Molecular FormulaC13H12ClN3O3
  • Average mass293.706 Da
  • Monoisotopic mass293.056732 Da
  • ChemSpider ID9578524

More details:

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

2-Furancarboxamide, 5-(5-chloro-2-methoxyphenyl)-N-(diaminomethylene)- [ACD/Index Name]
5-(5-Chlor-2-methoxyphenyl)-N-(diaminomethylen)-2-furamid [German] [ACD/IUPAC Name]
5-(5-Chloro-2-methoxyphenyl)-N-(diaminomethylene)-2-furamide [ACD/IUPAC Name]
5-(5-Chloro-2-méthoxyphényl)-N-(diaminométhylène)-2-furamide [French] [ACD/IUPAC Name]
5-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide
852146-75-9 [RN]
KR-32570
[5-(2-methoxy-5-chlorophenyl)furan-2-ylcarbonyl]guanidine
CHEMBL192227
N-[5-(5-Chloro-2-methoxy-phenyl)-furan-2-carbonyl]-guanidine

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

31SF23L56C [DBID]
UNII:31SF23L56C [DBID]
UNII-31SF23L56C [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 474.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 240.7±31.5 °C
Index of Refraction: 1.635
Molar Refractivity: 72.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.27
ACD/KOC (pH 5.5): 129.48
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.27
ACD/KOC (pH 7.4): 129.48
Polar Surface Area: 104 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 53.5±7.0 dyne/cm
Molar Volume: 201.9±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-008  (Modified Grain method)
    Subcooled liquid VP: 5.8E-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):  2370
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94117 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.875E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -14.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5572
   Biowin2 (Non-Linear Model)     :   0.2831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2854  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3358  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0813
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0551
 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):  7.73E-005 Pa (5.8E-007 mm Hg)
  Log Koa (Koawin est  ): 15.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0388 
       Octanol/air (Koa) model:  904 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.584 
       Mackay model           :  0.756 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.5708 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.357 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.67 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.125E+004
      Log Koc:  4.787 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.991E+013  hours   (8.295E+011 days)
    Half-Life from Model Lake : 2.172E+014  hours   (9.049E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.93e-009       2.71         1000       
   Water     41.9            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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