N-Isopropyl-N²-({[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}carbamoyl)-L-valinamide

Molecular FormulaC₂₂H₃₅N₃O₄
Average mass405.531 Da
Monoisotopic mass405.262756 Da
ChemSpider ID6373904

- 1 of 1 defined stereocentres

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Names and Synonyms
Database ID(s)

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

Butanamide, 3-methyl-N-(1-methylethyl)-2-[[[[[tetrahydro-4-(4-methoxyphenyl)-2H-pyran-4-yl]methyl]amino]carbonyl]amino]-, (2S)- [ACD/Index Name]

N-Isopropyl-N²-({[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}carbamoyl)-L-valinamid [German] [ACD/IUPAC Name]

N-Isopropyl-N²-({[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}carbamoyl)-L-valinamide [ACD/IUPAC Name]

N-Isopropyl-N²-({[4-(4-méthoxyphényl)tétrahydro-2H-pyran-4-yl]méthyl}carbamoyl)-L-valinamide [French] [ACD/IUPAC Name]

(2S)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoylamino]-3-methyl-N-propan-2-ylbutanamide

1212178-81-8 [RN]

N²-({[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}carbamoyl)-N-propan-2-yl-L-valinamide

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

ZINC06758659 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.1±0.1 g/cm³
Boiling Point:	631.7±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization:	93.4±3.0 kJ/mol
Flash Point:	335.8±30.1 °C
Index of Refraction:	1.513
Molar Refractivity:	112.8±0.3 cm³
#H bond acceptors:	7
#H bond donors:	3
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	0

ACD/LogP:	2.06
ACD/LogD (pH 5.5):	2.46
ACD/BCF (pH 5.5):	43.70
ACD/KOC (pH 5.5):	519.86
ACD/LogD (pH 7.4):	2.46
ACD/BCF (pH 7.4):	43.70
ACD/KOC (pH 7.4):	519.82
Polar Surface Area:	89 Å²
Polarizability:	44.7±0.5 10^-24cm³
Surface Tension:	40.6±3.0 dyne/cm
Molar Volume:	375.6±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-012  (Modified Grain method)
    Subcooled liquid VP: 4.58E-010 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):  2.646
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  690.64 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 :   4.65E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.791E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -16.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3652
   Biowin2 (Non-Linear Model)     :   0.0491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9699  (months      )
   Biowin4 (Primary Survey Model) :   3.3820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0922
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8765
 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):  6.11E-008 Pa (4.58E-010 mm Hg)
  Log Koa (Koawin est  ): 20.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.1 
       Octanol/air (Koa) model:  4.58E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.4214 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8542
      Log Koc:  3.932 

 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 = 2.031 (BCF = 107.4)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.536E+015  hours   (1.056E+014 days)
    Half-Life from Model Lake : 2.766E+016  hours   (1.153E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       7.13e-009       3.04         1000       
   Water     9.11            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.89            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

Click to predict properties on the Chemicalize site

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N-Isopropyl-N²-({[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}carbamoyl)-L-valinamide

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N-Isopropyl-N2-({[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}carbamoyl)-L-valinamide

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N-Isopropyl-N²-({[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}carbamoyl)-L-valinamide