ChemSpider 2D Image | 1-[1-(Adamantan-1-yl)ethyl]-3-(1-phenylcyclopropyl)urea | C22H30N2O

1-[1-(Adamantan-1-yl)ethyl]-3-(1-phenylcyclopropyl)urea

  • Molecular FormulaC22H30N2O
  • Average mass338.486 Da
  • Monoisotopic mass338.235809 Da
  • ChemSpider ID2855616

More details:

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

1-[1-(Adamantan-1-yl)ethyl]-3-(1-phenylcyclopropyl)harnstoff [German] [ACD/IUPAC Name]
1-[1-(Adamantan-1-yl)ethyl]-3-(1-phenylcyclopropyl)urea [ACD/IUPAC Name]
1-[1-(Adamantan-1-yl)éthyl]-3-(1-phénylcyclopropyl)urée [French] [ACD/IUPAC Name]
Urea, N-(1-phenylcyclopropyl)-N'-(1-tricyclo[3.3.1.13,7]dec-1-ylethyl)- [ACD/Index Name]
[(adamantanylethyl)amino]-N-(phenylcyclopropyl)carboxamide
1-(1-Adamantan-1-yl-ethyl)-3-(1-phenyl-cyclopropyl)-urea
1-(1-phenylcyclopropyl)-3-[1-(tricyclo[3.3.1.13,7]dec-1-yl)ethyl]urea
N-[1-(1-adamantyl)ethyl]-N'-(1-phenylcyclopropyl)urea

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

A2724/0115743 [DBID]
TimTec1_005971 [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: 524.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 171.7±21.9 °C
Index of Refraction: 1.601
Molar Refractivity: 100.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1769.87
ACD/KOC (pH 5.5): 7353.17
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1769.87
ACD/KOC (pH 7.4): 7353.14
Polar Surface Area: 41 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 292.0±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-009  (Modified Grain method)
    Subcooled liquid VP: 3.75E-007 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):  0.07802
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.098197 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 :   2.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.836E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -8.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3466
   Biowin2 (Non-Linear Model)     :   0.0309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0489  (months      )
   Biowin4 (Primary Survey Model) :   3.0574  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0263
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1785
 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):  5E-005 Pa (3.75E-007 mm Hg)
  Log Koa (Koawin est  ): 13.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.06 
       Octanol/air (Koa) model:  18.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.684 
       Mackay model           :  0.828 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.6115 E-12 cm3/molecule-sec
      Half-Life =     0.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.756 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.487E+005
      Log Koc:  5.172 

 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 = 3.780 (BCF = 6030)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.057E+006  hours   (2.107E+005 days)
    Half-Life from Model Lake : 5.517E+007  hours   (2.299E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       0.0023          7.21         1000       
   Water     2.91            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  43.9            1.3e+004     0          
     Persistence Time: 4.86e+003 hr

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