ChemSpider 2D Image | (4E)-2-{2-[(4-Isopropylphenyl)amino]-2-oxoethyl}-4-tetradecenoic acid | C25H39NO3

(4E)-2-{2-[(4-Isopropylphenyl)amino]-2-oxoethyl}-4-tetradecenoic acid

  • Molecular FormulaC25H39NO3
  • Average mass401.582 Da
  • Monoisotopic mass401.292999 Da
  • ChemSpider ID4867663

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-2-{2-[(4-Isopropylphenyl)amino]-2-oxoethyl}-4-tetradecenoic acid [ACD/IUPAC Name]
(4E)-2-{2-[(4-Isopropylphenyl)amino]-2-oxoethyl}-4-tetradecensäure [German] [ACD/IUPAC Name]
4-Tetradecenoic acid, 2-[2-[[4-(1-methylethyl)phenyl]amino]-2-oxoethyl]-, (4E)- [ACD/Index Name]
Acide (4E)-2-{2-[(4-isopropylphényl)amino]-2-oxoéthyl}-4-tétradécénoïque [French] [ACD/IUPAC Name]
(4E)-2-({[4-(propan-2-yl)phenyl]carbamoyl}methyl)tetradec-4-enoic acid
(4E)-2-({N-[4-(methylethyl)phenyl]carbamoyl}methyl)tetradec-4-enoic acid
1025643-61-1 [RN]
2-((N-(4-(ISOPROPYL)PHENYL)CARBAMOYL)METHYL)TETRADEC-4-ENOIC ACID
MFCD00245879 [MDL number]
MS-7340

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

Density: 1.0±0.1 g/cm3
Boiling Point: 576.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 302.2±30.1 °C
Index of Refraction: 1.530
Molar Refractivity: 121.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 8.22
ACD/LogD (pH 5.5): 6.48
ACD/BCF (pH 5.5): 25640.58
ACD/KOC (pH 5.5): 22892.29
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 414.26
ACD/KOC (pH 7.4): 369.86
Polar Surface Area: 66 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 392.3±3.0 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) =  7.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-012  (Modified Grain method)
    Subcooled liquid VP: 6.49E-010 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):  0.0005304
       log Kow used: 7.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00333 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.869E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.91  (KowWin est)
  Log Kaw used:  -9.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0023
   Biowin2 (Non-Linear Model)     :   0.9553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8456  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0599  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3054
   Biowin6 (MITI Non-Linear Model):   0.1198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6175
 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):  8.65E-008 Pa (6.49E-010 mm Hg)
  Log Koa (Koawin est  ): 17.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.7 
       Octanol/air (Koa) model:  1.56E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.0695 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 101.6695 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.364 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.262 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.935E+004
      Log Koc:  4.693 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.761E+008  hours   (1.567E+007 days)
    Half-Life from Model Lake : 4.102E+009  hours   (1.709E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0246          1.19         1000       
   Water     3.51            360          1000       
   Soil      33.7            720          1000       
   Sediment  62.7            3.24e+003    0          
     Persistence Time: 1.39e+003 hr

Click to predict properties on the Chemicalize site


Advertisement