ChemSpider 2D Image | 2-[2-(2-Chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]-N-(diaminomethylene)acetamide | C22H22ClN3O2S

2-[2-(2-Chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]-N-(diaminomethylene)acetamide

  • Molecular FormulaC22H22ClN3O2S
  • Average mass427.947 Da
  • Monoisotopic mass427.112122 Da
  • ChemSpider ID10168228

More details:

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

2-[2-(2-Chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]-N-(diaminomethylene)acetamide [ACD/IUPAC Name]
2-[2-(2-Chlorophényl)-4-(4-propoxyphényl)-3-thiényl]-N-(diaminométhylène)acétamide [French] [ACD/IUPAC Name]
2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)thiophen-3-yl]-N-(diaminomethylidene)acetamide
2-[2-(2-Chlorphenyl)-4-(4-propoxyphenyl)-3-thienyl]-N-(diaminomethylen)acetamid [German] [ACD/IUPAC Name]
3-Thiopheneacetamide, 2-(2-chlorophenyl)-N-(diaminomethylene)-4-(4-propoxyphenyl)- [ACD/Index Name]
N-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]acetamide
2-(2-(2-chlorophenyl)-4-(4-propoxyphenyl)thiophen-3-yl)-N-(diaminomethylene)acetamide
CHEMBL391087
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL391087/
N-carbamimidoyl-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)thiophen-3-yl]acetamide

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

462 [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: 599.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 316.6±32.9 °C
Index of Refraction: 1.641
Molar Refractivity: 117.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 752.36
ACD/KOC (pH 5.5): 3136.01
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1720.57
ACD/KOC (pH 7.4): 7171.69
Polar Surface Area: 119 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 326.0±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-013  (Modified Grain method)
    Subcooled liquid VP: 5.14E-011 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):  0.6178
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.185E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -16.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5480
   Biowin2 (Non-Linear Model)     :   0.0946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9139  (months      )
   Biowin4 (Primary Survey Model) :   3.0736  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2421
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3964
 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):  6.85E-009 Pa (5.14E-011 mm Hg)
  Log Koa (Koawin est  ): 20.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  438 
       Octanol/air (Koa) model:  5.24E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.1934 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.482E+007
      Log Koc:  7.171 

 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 = 2.475 (BCF = 298.3)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.021E+014  hours   (3.342E+013 days)
    Half-Life from Model Lake :  8.75E+015  hours   (3.646E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       2.18e-007       3.12         1000       
   Water     8.33            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.34            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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