ChemSpider 2D Image | (2R)-[(4-Carbamimidoylphenyl)amino]{3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl}acetic acid | C24H34N4O3

(2R)-[(4-Carbamimidoylphenyl)amino]{3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl}acetic acid

  • Molecular FormulaC24H34N4O3
  • Average mass426.552 Da
  • Monoisotopic mass426.263092 Da
  • ChemSpider ID7999550

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2r)-({4-[amino(Imino)methyl]phenyl}amino){3-[3-(Dimethylamino)-2,2-Dimethylpropoxy]-5-Ethylphenyl}acetic Acid
(2R)-[(4-Carbamimidoylphenyl)amino]{3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl}acetic acid [ACD/IUPAC Name]
(2R)-[(4-Carbamimidoylphenyl)amino]{3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl}essigsäure [German] [ACD/IUPAC Name]
Acide (2R)-[(4-carbamimidoylphényl)amino]{3-[3-(diméthylamino)-2,2-diméthylpropoxy]-5-éthylphényl}acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[[4-[(Z)-aminoiminomethyl]phenyl]amino]-3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethyl-, (αR)- [ACD/Index Name]
I25

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

Density: 1.1±0.1 g/cm3
Boiling Point: 600.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 316.7±32.9 °C
Index of Refraction: 1.566
Molar Refractivity: 121.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 2.76
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 41.7±7.0 dyne/cm
Molar Volume: 372.8±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) =  -0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-015  (Modified Grain method)
    Subcooled liquid VP: 3.7E-012 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):  19.76
       log Kow used: -0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.835E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (KowWin est)
  Log Kaw used:  -18.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1808
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8863  (months      )
   Biowin4 (Primary Survey Model) :   3.0767  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2624
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5886
 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):  4.93E-010 Pa (3.7E-012 mm Hg)
  Log Koa (Koawin est  ): 17.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.08E+003 
       Octanol/air (Koa) model:  2.35E+005 
   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 = 300.6550 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.614 Min
   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    :  3.484E+004
      Log Koc:  4.542 

 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: -0.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.304E+016  hours   (2.21E+015 days)
    Half-Life from Model Lake : 5.786E+017  hours   (2.411E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.74e-007       0.854        1000       
   Water     48.9            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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