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Search term: MF = 'C_{24}H_{42}N_{2}O'
ChemSpider 2D Image | 1-Isobutyl-3-[(4Z,7Z,10Z,13Z)-4,7,10,13-nonadecatetraen-1-yl]urea | C24H42N2O

1-Isobutyl-3-[(4Z,7Z,10Z,13Z)-4,7,10,13-nonadecatetraen-1-yl]urea

  • Molecular FormulaC24H42N2O
  • Average mass374.603 Da
  • Monoisotopic mass374.329712 Da
  • ChemSpider ID9008578

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(2-methylpropyl)-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraen-1-yl]urea
1-Isobutyl-3-[(4Z,7Z,10Z,13Z)-4,7,10,13-nonadecatetraen-1-yl]harnstoff [German] [ACD/IUPAC Name]
1-Isobutyl-3-[(4Z,7Z,10Z,13Z)-4,7,10,13-nonadecatetraen-1-yl]urea [ACD/IUPAC Name]
1-Isobutyl-3-[(4Z,7Z,10Z,13Z)-4,7,10,13-nonadécatétraén-1-yl]urée [French] [ACD/IUPAC Name]
Urea, N-(2-methylpropyl)-N'-[(4Z,7Z,10Z,13Z)-4,7,10,13-nonadecatetraen-1-yl]- [ACD/Index Name]
1-Isobutyl-3-((4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl)-urea
CHEMBL305541
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL305541/

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

Density: 0.9±0.1 g/cm3
Boiling Point: 522.7±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 128.4±27.2 °C
Index of Refraction: 1.494
Molar Refractivity: 120.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 7.68
ACD/LogD (pH 5.5): 7.03
ACD/BCF (pH 5.5): 128599.45
ACD/KOC (pH 5.5): 158041.63
ACD/LogD (pH 7.4): 7.03
ACD/BCF (pH 7.4): 128599.30
ACD/KOC (pH 7.4): 158041.45
Polar Surface Area: 41 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 414.3±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) =  8.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-009  (Modified Grain method)
    Subcooled liquid VP: 6.8E-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):  0.0001461
       log Kow used: 8.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014989 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.453E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.76  (KowWin est)
  Log Kaw used:  -4.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6776
   Biowin2 (Non-Linear Model)     :   0.3853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6697  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5763  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1413
   Biowin6 (MITI Non-Linear Model):   0.0330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1885
 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):  9.07E-006 Pa (6.8E-008 mm Hg)
  Log Koa (Koawin est  ): 13.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.331 
       Octanol/air (Koa) model:  8.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.3960 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 280.7960 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.513 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.426 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    80.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.529 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.344 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.833E+006
      Log Koc:  6.452 

 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 = 0.904 (BCF = 8.019)
       log Kow used: 8.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2807  hours   (117 days)
    Half-Life from Model Lake : 3.078E+004  hours   (1283 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0053          0.349        1000       
   Water     1.9             900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.11e+003 hr

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