ChemSpider 2D Image | N-(tert-butyl)-N'-[(2-{[(tert-butylamino)carbonyl]amino}cyclopentyl)methyl]urea | C16H32N4O2

N-(tert-butyl)-N'-[(2-{[(tert-butylamino)carbonyl]amino}cyclopentyl)methyl]urea

  • Molecular FormulaC16H32N4O2
  • Average mass312.451 Da
  • Monoisotopic mass312.252533 Da
  • ChemSpider ID269629

More details:

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

1-(2-Methyl-2-propanyl)-3-[(2-{[(2-methyl-2-propanyl)carbamoyl]amino}cyclopentyl)methyl]harnstoff [German] [ACD/IUPAC Name]
1-(2-Methyl-2-propanyl)-3-[(2-{[(2-methyl-2-propanyl)carbamoyl]amino}cyclopentyl)methyl]urea [ACD/IUPAC Name]
1-(2-Méthyl-2-propanyl)-3-[(2-{[(2-méthyl-2-propanyl)carbamoyl]amino}cyclopentyl)méthyl]urée [French] [ACD/IUPAC Name]
N-(tert-butyl)-N'-[(2-{[(tert-butylamino)carbonyl]amino}cyclopentyl)methyl]urea
Urea, N-(1,1-dimethylethyl)-N'-[[2-[[[(1,1-dimethylethyl)amino]carbonyl]amino]cyclopentyl]methyl]- [ACD/Index Name]
1-tert-Butyl-3-[[2-(tert-butylcarbamoylamino)cyclopentyl]methyl]urea

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

NSC201625 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 532.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 179.5±21.7 °C
Index of Refraction: 1.504
Molar Refractivity: 88.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.78
ACD/KOC (pH 5.5): 215.65
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.78
ACD/KOC (pH 7.4): 215.64
Polar Surface Area: 82 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 39.7±5.0 dyne/cm
Molar Volume: 300.1±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-009  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  38.89
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2592.9 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 :   2.64E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.656E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -16.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2309
   Biowin2 (Non-Linear Model)     :   0.0076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0844  (months      )
   Biowin4 (Primary Survey Model) :   3.0901  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0538
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5650
 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):  4.13E-005 Pa (3.1E-007 mm Hg)
  Log Koa (Koawin est  ): 19.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0726 
       Octanol/air (Koa) model:  1.57E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.724 
       Mackay model           :  0.853 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4389 E-12 cm3/molecule-sec
      Half-Life =     0.477 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  760.2
      Log Koc:  2.881 

 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 = 1.488 (BCF = 30.73)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.92E+015  hours   (1.633E+014 days)
    Half-Life from Model Lake : 4.277E+016  hours   (1.782E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       6.46e-012       11.4         1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.201           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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