ChemSpider 2D Image | MFCD00145124 | C5D11N

MFCD00145124

  • Molecular FormulaC5D11N
  • Average mass96.215 Da
  • Monoisotopic mass96.158195 Da
  • ChemSpider ID17340681

  • Non-standard isotope - Non-standard isotope

More details:

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

(2H11)Piperidin [German] [ACD/IUPAC Name]
(2H11)Piperidine [ACD/IUPAC Name]
(2H11)Pipéridine [French] [ACD/IUPAC Name]
143317-90-2 [RN]
MFCD00145124
Piperidine-d11 [ACD/Index Name]
Piperidine-d11
Piperidine-d11 (9CI)
Piperidine-d11(9ci)

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

448141_ALDRICH [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 106.4±0.0 °C at 760 mmHg
Vapour Pressure: 28.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.5±3.0 kJ/mol
Flash Point: 4.4±0.0 °C
Index of Refraction: 1.429
Molar Refractivity: 26.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): -2.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 10.5±0.5 10-24cm3
Surface Tension: 26.7±3.0 dyne/cm
Molar Volume: 102.5±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) =  1.19
    Log Kow (Exper. database match) =  0.84
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  127.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  28.7  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -11.03 deg C
    BP  (exp database):  106.2 deg C
    VP  (exp database):  3.21E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.494e+005
       log Kow used: 0.84 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5807e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-005  atm-m3/mole
   Group Method:   4.25E-006  atm-m3/mole
   Exper Database: 4.45E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.289E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (exp database)
  Log Kaw used:  -3.740  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.580
      Log Koa (experimental database):  4.040

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8608
   Biowin2 (Non-Linear Model)     :   0.9483
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0354  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7682  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5907
   Biowin6 (MITI Non-Linear Model):   0.7242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4133
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.28E+003 Pa (32.1 mm Hg)
  Log Koa (Exp database): 4.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01E-010 
       Octanol/air (Koa) model:  2.69E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.53E-008 
       Mackay model           :  5.61E-008 
       Octanol/air (Koa) model:  2.15E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.6072 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.449 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.07E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.39
      Log Koc:  1.970 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.84 (expkow database)

 Volatilization from Water:
    Henry LC:  4.45E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      122.3  hours   (5.098 days)
    Half-Life from Model Lake :       1412  hours   (58.84 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.44            2.9          1000       
   Water     45.5            360          1000       
   Soil      54              720          1000       
   Sediment  0.0887          3.24e+003    0          
     Persistence Time: 339 hr

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