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Search term: MF = 'C_{10}H_{15}N'

ChemSpider 2D Image | UI3920000 | C10H15N

UI3920000

  • Molecular FormulaC10H15N
  • Average mass149.233 Da
  • Monoisotopic mass149.120453 Da
  • ChemSpider ID28910

More details:






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

1-Methyl-3-phenylpropylamine
1-Phenyl-3-amino-butan [German]
22374-89-6 [RN]
244-942-2 [EINECS]
3-Amino-1-phenylbutane
4-Phenyl-2-butanamin [German] [ACD/IUPAC Name]
4-Phenyl-2-butanamine [ACD/IUPAC Name]
4-Phényl-2-butanamine [French] [ACD/IUPAC Name]
4-Phenyl-2-butylamine
4-phenylbutan-2-amine
More...

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

326655W66Z [DBID]
MFCD00008090 [DBID]
UNII:326655W66Z [DBID]
ATN027167D [DBID]
BRN 2413110 [DBID]
CCRIS 4693 [DBID]
M70533_ALDRICH [DBID]
NSC 115524 [DBID]
NSC115524 [DBID]
NSC163925 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-10765]
    • Safety:

      20/21/22 Novochemy [NC-10765]
      20/21/36/37/39 Novochemy [NC-10765]
      24/25-34-52/53 Alfa Aesar A18804
      26-36/37/39-45-61 Alfa Aesar A18804
      8 Alfa Aesar A18804
      Corrosive/Toxic/Air Sensitive/Store under Argon SynQuest 3630-1-X9, 61942
      Danger Alfa Aesar A18804
      Danger Biosynth W-107477
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar A18804
      GHS05 Biosynth W-107477
      GHS07; GHS09 Novochemy [NC-10765]
      H301-H311-H314-H412 Alfa Aesar A18804
      H304; H332; H403 Novochemy [NC-10765]
      H314 Biosynth W-107477
      P280; P305+P351+P338; P310 Biosynth W-107477
      P280-P305+P351+P338-P309-P310 Alfa Aesar A18804
      P309+P311; P211; P242 Novochemy [NC-10765]
      R22 Novochemy [NC-10765]
      Warning Novochemy [NC-10765]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A18804
  • Gas Chromatography
    • Retention Index (Kovats):

      1271 (estimated with error: 83) NIST Spectra mainlib_236590, replib_90763, replib_378897
      1257 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 140 C; CAS no: 22374896; Active phase: Apiezon L; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Donike, M.; Stratmann, D., Gas-chromatographische identifizierung von stimulantien der phenylathylaminreihe mit hilfe der retnetions-indices, Z. Anal. Chem., 279(2), 1976, 129-131.) NIST Spectra nist ri
      1724 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 130 C; CAS no: 22374896; Active phase: PEG-20M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Donike, M.; Stratmann, D., Gas-chromatographische identifizierung von stimulantien der phenylathylaminreihe mit hilfe der retnetions-indices, Z. Anal. Chem., 279(2), 1976, 129-131.) NIST Spectra nist ri
    • Retention Index (Linear):

      1221.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 22374896; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 221.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 97.8±0.0 °C
Index of Refraction: 1.522
Molar Refractivity: 48.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): -1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 159.3±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) =  2.47
    Log Kow (Exper. database match) =  2.12
       Exper. Ref:  Kril,MB & Fung,HL (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00672  (Modified Grain method)
    MP  (exp database):  143 deg C
    BP  (exp database):  223 deg C
    Subcooled liquid VP: 0.105 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):  1.205e+004
       log Kow used: 2.12 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1760.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (exp database)
  Log Kaw used:  -4.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0131
   Biowin2 (Non-Linear Model)     :   0.9876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8410  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2860
   Biowin6 (MITI Non-Linear Model):   0.2241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4132
 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):  14 Pa (0.105 mm Hg)
  Log Koa (Koawin est  ): 6.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-007 
       Octanol/air (Koa) model:  5.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-006 
       Mackay model           :  1.71E-005 
       Octanol/air (Koa) model:  4.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.7659 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.24E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2046
      Log Koc:  3.311 

 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 = 0.932 (BCF = 8.559)
       log Kow used: 2.12 (expkow database)

 Volatilization from Water:
    Henry LC:  1.43E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      501.4  hours   (20.89 days)
    Half-Life from Model Lake :       5572  hours   (232.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.544           5.06         1000       
   Water     30.5            360          1000       
   Soil      68.9            720          1000       
   Sediment  0.124           3.24e+003    0          
     Persistence Time: 425 hr




                    

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