ChemSpider 2D Image | 1-[1-(Adamantan-1-yloxy)-2-methyl-2-propanyl]-3-(4-methoxyphenyl)urea | C22H32N2O3

1-[1-(Adamantan-1-yloxy)-2-methyl-2-propanyl]-3-(4-methoxyphenyl)urea

  • Molecular FormulaC22H32N2O3
  • Average mass372.501 Da
  • Monoisotopic mass372.241302 Da
  • ChemSpider ID4102748

More details:

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

1-[1-(Adamantan-1-yloxy)-2-methyl-2-propanyl]-3-(4-methoxyphenyl)harnstoff [German] [ACD/IUPAC Name]
1-[1-(Adamantan-1-yloxy)-2-methyl-2-propanyl]-3-(4-methoxyphenyl)urea [ACD/IUPAC Name]
1-[1-(Adamantan-1-yloxy)-2-méthyl-2-propanyl]-3-(4-méthoxyphényl)urée [French] [ACD/IUPAC Name]
1-[1-(Adamantan-1-yloxy)-2-methylpropan-2-yl]-3-(4-methoxyphenyl)urea
Urea, N-[1,1-dimethyl-2-(tricyclo[3.3.1.13,7]dec-1-yloxy)ethyl]-N'-(4-methoxyphenyl)- [ACD/Index Name]
1-(4-methoxyphenyl)-3-[2-methyl-1-(tricyclo[3.3.1.13,7]dec-1-yloxy)propan-2-yl]urea
1-[1-(1-adamantyloxy)-2-methylpropan-2-yl]-3-(4-methoxyphenyl)urea
3-[1-(adamantan-1-yloxy)-2-methylpropan-2-yl]-1-(4-methoxyphenyl)urea
698984-27-9 [RN]
N-(2-adamantanyloxy-tert-butyl)[(4-methoxyphenyl)amino]carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3668/0155512 [DBID]
ZINC04625759 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 488.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 249.3±28.7 °C
Index of Refraction: 1.570
Molar Refractivity: 105.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2045.33
ACD/KOC (pH 5.5): 8155.33
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2045.29
ACD/KOC (pH 7.4): 8155.14
Polar Surface Area: 60 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 321.8±5.0 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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-009  (Modified Grain method)
    Subcooled liquid VP: 9.61E-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):  0.2859
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28312 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 :   7.86E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.194E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -10.493  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0131
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8849  (months      )
   Biowin4 (Primary Survey Model) :   3.0708  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1751
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1078
 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):  1.28E-005 Pa (9.61E-008 mm Hg)
  Log Koa (Koawin est  ): 15.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.234 
       Octanol/air (Koa) model:  635 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.894 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.2034 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.753 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5285
      Log Koc:  3.723 

 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 = 3.086 (BCF = 1219)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.438E+009  hours   (5.99E+007 days)
    Half-Life from Model Lake : 1.568E+010  hours   (6.535E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       4.19e-005       3.51         1000       
   Water     6.46            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  16.5            1.3e+004     0          
     Persistence Time: 3.41e+003 hr

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