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ChemSpider 2D Image | DU8900000 | C12H11N

DU8900000

  • Molecular FormulaC12H11N
  • Average mass169.222 Da
  • Monoisotopic mass169.089142 Da
  • ChemSpider ID15848

More details:






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

(1,1'-Biphenyl)-3-amine (9CI)
[1,1'-Biphenyl]-3-amine [ACD/Index Name]
2243-47-2 [RN]
3-Aminobiphenyl
3-Biphenylamin [German] [ACD/IUPAC Name]
3-Biphenylamine [ACD/IUPAC Name]
3-Biphénylamine [French] [ACD/IUPAC Name]
Biphenyl-3-amine
DU8900000
"[1,1`-BIPHENYL]-3-AMINE"|"[1,1`-BIPHENYL]-3-AMINE"
More...

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

MFCD00047846 [DBID]
P632PQP3U1 [DBID]
BRN 2206824 [DBID]
CCRIS 2820 [DBID]
CCRIS 4693 [DBID]
NSC210915 [DBID]
UNII:P632PQP3U1 [DBID]
UNII-P632PQP3U1 [DBID]
ZINC01746590 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-10774]
    • Safety:

      20/21/22 Novochemy [NC-10774]
      20/21/36/37/39 Novochemy [NC-10774]
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar H50371
      GHS07; GHS09 Novochemy [NC-10774]
      H332; H403 Novochemy [NC-10774]
      Harmful/Irritant SynQuest 3630-1-X4, 60404
      IRRITANT Matrix Scientific 005695
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-10774]
      R22 Novochemy [NC-10774]
      Warning Novochemy [NC-10774]
  • Gas Chromatography
    • Retention Index (Kovats):

      1679 (estimated with error: 83) NIST Spectra mainlib_27133, replib_64129
    • Retention Index (Lee):

      297.33 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; CAS no: 2243472; Active phase: SE-52; Data type: Lee RI; Authors: Hasegawa, K.; Usami, S.; Higashide, A., Analysis of amino polycyclic aromatic hydrocarbons and polycyclic aromatic nitrogen heterocycles, Nippon Kagaku Kaishi, , 1990, 777-788.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 341.7±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 177.0±17.4 °C
Index of Refraction: 1.619
Molar Refractivity: 55.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 56.82
ACD/KOC (pH 5.5): 615.59
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 60.66
ACD/KOC (pH 7.4): 657.19
Polar Surface Area: 26 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 157.0±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000117  (Modified Grain method)
    Subcooled liquid VP: 0.00048 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):  232.9
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-007  atm-m3/mole
   Group Method:   1.73E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.119E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -5.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5613
   Biowin2 (Non-Linear Model)     :   0.6219
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7123  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1250
   Biowin6 (MITI Non-Linear Model):   0.0755
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0824
 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):  0.064 Pa (0.00048 mm Hg)
  Log Koa (Koawin est  ): 8.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69E-005 
       Octanol/air (Koa) model:  2.84E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00169 
       Mackay model           :  0.00374 
       Octanol/air (Koa) model:  0.00227 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.3952 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1692
      Log Koc:  3.228 

 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 = 1.487 (BCF = 30.68)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4404  hours   (183.5 days)
    Half-Life from Model Lake : 4.815E+004  hours   (2006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.55  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0619          1.35         1000       
   Water     20.2            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  0.325           8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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