ChemSpider 2D Image | 1-(2-Methoxyethyl)-3-[(4Z,7Z,10Z,13Z)-4,7,10,13-nonadecatetraen-1-yl]urea | C23H40N2O2

1-(2-Methoxyethyl)-3-[(4Z,7Z,10Z,13Z)-4,7,10,13-nonadecatetraen-1-yl]urea

  • Molecular FormulaC23H40N2O2
  • Average mass376.576 Da
  • Monoisotopic mass376.308990 Da
  • ChemSpider ID8746982

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(2-Methoxyethyl)-3-[(4Z,7Z,10Z,13Z)-4,7,10,13-nonadecatetraen-1-yl]harnstoff [German] [ACD/IUPAC Name]
1-(2-Methoxyethyl)-3-[(4Z,7Z,10Z,13Z)-4,7,10,13-nonadecatetraen-1-yl]urea [ACD/IUPAC Name]
1-(2-Méthoxyéthyl)-3-[(4Z,7Z,10Z,13Z)-4,7,10,13-nonadécatétraén-1-yl]urée [French] [ACD/IUPAC Name]
1-(2-methoxyethyl)-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraen-1-yl]urea
Urea, N-(2-methoxyethyl)-N'-[(4Z,7Z,10Z,13Z)-4,7,10,13-nonadecatetraen-1-yl]- [ACD/Index Name]
1-(2-Methoxy-ethyl)-3-((4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl)-urea
CHEMBL61450

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

Density: 0.9±0.1 g/cm3
Boiling Point: 525.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.5±30.1 °C
Index of Refraction: 1.495
Molar Refractivity: 117.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 6.28
ACD/LogD (pH 5.5): 6.30
ACD/BCF (pH 5.5): 36465.37
ACD/KOC (pH 5.5): 64117.67
ACD/LogD (pH 7.4): 6.30
ACD/BCF (pH 7.4): 36465.17
ACD/KOC (pH 7.4): 64117.32
Polar Surface Area: 50 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 403.8±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) =  7.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81E-010  (Modified Grain method)
    Subcooled liquid VP: 4.42E-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):  0.003823
       log Kow used: 7.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058268 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 :   2.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.827E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.08  (KowWin est)
  Log Kaw used:  -6.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3293
   Biowin2 (Non-Linear Model)     :   0.0194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6566  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2366
   Biowin6 (MITI Non-Linear Model):   0.0460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1743
 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):  5.89E-006 Pa (4.42E-008 mm Hg)
  Log Koa (Koawin est  ): 14.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.509 
       Octanol/air (Koa) model:  26.9 
   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 = 264.2054 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 294.6053 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.148 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.140 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 =    31.735 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    20.628 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.839E+005
      Log Koc:  5.265 

 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 = 3.198 (BCF = 1577)
       log Kow used: 7.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.24E+005  hours   (1.766E+004 days)
    Half-Life from Model Lake : 4.625E+006  hours   (1.927E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.00522         0.342        1000       
   Water     2.1             900          1000       
   Soil      29.2            1.8e+003     1000       
   Sediment  68.7            8.1e+003     0          
     Persistence Time: 3.05e+003 hr

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