ChemSpider 2D Image | N-(4-{2-[(3-chlorobenzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide | C20H20ClN3S

N-(4-{2-[(3-chlorobenzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide

  • Molecular FormulaC20H20ClN3S
  • Average mass369.911 Da
  • Monoisotopic mass369.106659 Da
  • ChemSpider ID395656

More details:

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

2-Thiophenecarboximidamide, N'-[4-[2-[[(3-chlorophenyl)methyl]amino]ethyl]phenyl]- [ACD/Index Name]
N-(4-(2-((3-CHLOROPHENYLMETHYL)AMINO)ETHYL)PHENYL)-2-THIOPHECARBOXAMIDINE
N'-(4-{2-[(3-Chlorbenzyl)amino]ethyl}phenyl)-2-thiophencarboximidamid [German] [ACD/IUPAC Name]
N'-(4-{2-[(3-Chlorobenzyl)amino]ethyl}phenyl)-2-thiophenecarboximidamide [ACD/IUPAC Name]
N'-(4-{2-[(3-Chlorobenzyl)amino]éthyl}phényl)-2-thiophènecarboximidamide [French] [ACD/IUPAC Name]
N-(4-{2-[(3-chlorobenzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide
866914-87-6 [RN]
arl17477
ARR
CHEMBL293212
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 546.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 284.3±32.9 °C
Index of Refraction: 1.638
Molar Refractivity: 107.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 1.89
ACD/KOC (pH 5.5): 7.91
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 49.62
ACD/KOC (pH 7.4): 207.81
Polar Surface Area: 79 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 48.1±7.0 dyne/cm
Molar Volume: 299.0±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-010  (Modified Grain method)
    Subcooled liquid VP: 4.44E-008 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):  1.213
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.684 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.006E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -11.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5975
   Biowin2 (Non-Linear Model)     :   0.0709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1247  (months      )
   Biowin4 (Primary Survey Model) :   3.1234  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3205
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5418
 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):  5.92E-006 Pa (4.44E-008 mm Hg)
  Log Koa (Koawin est  ): 16.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.507 
       Octanol/air (Koa) model:  1.32E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.2381 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.956 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.49E+006
      Log Koc:  6.740 

 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 = 3.443 (BCF = 2774)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.033E+010  hours   (4.305E+008 days)
    Half-Life from Model Lake : 1.127E+011  hours   (4.696E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       1.04e-005       1.91         1000       
   Water     4.56            1.44e+003    1000       
   Soil      64.6            2.88e+003    1000       
   Sediment  30.9            1.3e+004     0          
     Persistence Time: 4.07e+003 hr

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