ChemSpider 2D Image | 1,3-Ditricyclo[5.2.1.0~2,6~]dec-2-ylurea | C21H32N2O

1,3-Ditricyclo[5.2.1.02,6]dec-2-ylurea

  • Molecular FormulaC21H32N2O
  • Average mass328.492 Da
  • Monoisotopic mass328.251465 Da
  • ChemSpider ID485300

More details:

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

1,3-Ditricyclo[5.2.1.02,6]dec-2-ylharnstoff [German] [ACD/IUPAC Name]
1,3-Ditricyclo[5.2.1.02,6]dec-2-ylurea [ACD/IUPAC Name]
1,3-Ditricyclo[5.2.1.02,6]déc-2-ylurée [French] [ACD/IUPAC Name]
300544-08-5 [RN]
N,N′-Bis(octahydro-4,7-methano-3aH-inden-3a-yl)urea
Urea, N,N'-bis(octahydro-4,7-methano-3aH-inden-3a-yl)- [ACD/Index Name]
N,N'-ditricyclo[5.2.1.02,6]dec-2-ylurea
Urea, 1,3-bis(tricyclo[5.2.1.0(2.6)]dec-2-yl)-
Urea, N,N'-bis(perhydro-4,7-methanoindan-3a-yl)-
Urea, N,N'-bis(trycyclo[5.2.1.0(2,6)]decanyl-2')-

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

CBDivE_014654 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 509.1±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 171.0±21.1 °C
Index of Refraction: 1.595
Molar Refractivity: 94.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1642.20
ACD/KOC (pH 5.5): 6969.46
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1642.19
ACD/KOC (pH 7.4): 6969.44
Polar Surface Area: 41 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 277.6±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-008  (Modified Grain method)
    Subcooled liquid VP: 1.02E-006 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):  0.6303
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0849 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 :   2.12E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.557E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -7.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2233
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0490  (months      )
   Biowin4 (Primary Survey Model) :   3.0669  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1815
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0358
 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):  0.000136 Pa (1.02E-006 mm Hg)
  Log Koa (Koawin est  ): 11.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0221 
       Octanol/air (Koa) model:  0.191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.443 
       Mackay model           :  0.638 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0732 E-12 cm3/molecule-sec
      Half-Life =     0.508 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.091 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.541 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.926E+004
      Log Koc:  4.285 

 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 = 3.016 (BCF = 1038)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.005E+005  hours   (2.086E+004 days)
    Half-Life from Model Lake : 5.461E+006  hours   (2.275E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.0164          12.2         1000       
   Water     6.99            1.44e+003    1000       
   Soil      78.3            2.88e+003    1000       
   Sediment  14.7            1.3e+004     0          
     Persistence Time: 3.19e+003 hr

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