ChemSpider 2D Image | Nevanimibe | C27H39N3O

Nevanimibe

  • Molecular FormulaC27H39N3O
  • Average mass421.618 Da
  • Monoisotopic mass421.309326 Da
  • ChemSpider ID116346

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

1-(2,6-Diisopropylphenyl)-3-({1-[4-(dimethylamino)phenyl]cyclopentyl}methyl)harnstoff [German] [ACD/IUPAC Name]
1-(2,6-Diisopropylphenyl)-3-({1-[4-(dimethylamino)phenyl]cyclopentyl}methyl)urea [ACD/IUPAC Name]
1-(2,6-Diisopropylphényl)-3-({1-[4-(diméthylamino)phényl]cyclopentyl}méthyl)urée [French] [ACD/IUPAC Name]
133825-80-6 [RN]
nevanimiba [Spanish] [INN]
Nevanimibe [INN] [USAN]
névanimibe [French] [INN]
nevanimibum [Latin] [INN]
Urea, N-[2,6-bis(1-methylethyl)phenyl]-N'-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]- [ACD/Index Name]
неванимиб [Russian] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PD-132301 [DBID]
VK9OS8R205 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 528.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±3.0 kJ/mol
    Flash Point: 273.2±30.1 °C
    Index of Refraction: 1.581
    Molar Refractivity: 132.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.47
    ACD/LogD (pH 5.5): 6.04
    ACD/BCF (pH 5.5): 18659.76
    ACD/KOC (pH 5.5): 31004.21
    ACD/LogD (pH 7.4): 6.41
    ACD/BCF (pH 7.4): 43735.19
    ACD/KOC (pH 7.4): 72668.43
    Polar Surface Area: 44 Å2
    Polarizability: 52.4±0.5 10-24cm3
    Surface Tension: 43.9±3.0 dyne/cm
    Molar Volume: 396.8±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) =  8.20
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  536.20  (Adapted Stein & Brown method)
        Melting Pt (deg C):  229.51  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.09E-011  (Modified Grain method)
        Subcooled liquid VP: 3.29E-009 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):  0.0002224
           log Kow used: 8.20 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.00048809 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 :   3.90E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.214E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  8.20  (KowWin est)
      Log Kaw used:  -9.797  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.997
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2670
       Biowin2 (Non-Linear Model)     :   0.0031
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6508  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.6609  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3906
       Biowin6 (MITI Non-Linear Model):   0.0007
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.3352
     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):  4.39E-007 Pa (3.29E-009 mm Hg)
      Log Koa (Koawin est  ): 17.997
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.84 
           Octanol/air (Koa) model:  2.44E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.996 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 216.4063 E-12 cm3/molecule-sec
          Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.593 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.425E+006
          Log Koc:  6.385 
    
     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 = 3.164 (BCF = 1457)
           log Kow used: 8.20 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.9E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.083E+008  hours   (1.284E+007 days)
        Half-Life from Model Lake : 3.363E+009  hours   (1.401E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              94.02  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.24  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       0.00112         1.19         1000       
       Water     0.626           4.32e+003    1000       
       Soil      49.8            8.64e+003    1000       
       Sediment  49.6            3.89e+004    0          
         Persistence Time: 1.38e+004 hr
    
    
    
    
                        

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